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PUBCHEM-ZINC03874377
MMsINC code: MMs03082330
Type:
Neutral
Formula:
C
2
6
H
3
3
N
3
O
5
SMILES:
O(Cc1ccccc1)C(=O)NC(C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(O)C)C
InChI:
InChI=1/C26H33N3O5/c1-18(27-26(33)34-17-21-12-7-4-8-13-21)25(32)29-15-9-14-23(29)24(31)28-22(19(2)30)16-20-10-5-3-6-11-20/h3-8,10-13,18-19,22-23,30H,9,14-17H2,1-2H3,(H,27,33)(H,28,31)/t18-,19+,22+,23+/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=111.464 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 467.566 g/mol
logS: -4.68061
SlogP: 2.66697
Reactive groups: 0
Topological Properties
Globularity: 0.178245
Sterimol/B1: 2.47015
Sterimol/B2: 6.61109
Sterimol/B3: 6.65575
Sterimol/B4: 8.88167
Sterimol/L: 17.8114
Surface and Volume Properties
Accessible surface: 800.406
Positive charged surface: 518.976
Negative charged surface: 281.43
Volume: 461.125
Hydrophobic surface: 646.218
Hydrophilic surface: 154.188
Pharmacophoric Properties
Hydrogen bond donors: 3
Hydrogen bond acceptors: 4
Acid groups: 0
Basic groups: 0
Chiral centers: 4
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 0
Oprea's lead like rule: 1
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Ions/Tautomers related molecules
: no related molecules available.