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PUBCHEM-ZINC02021392
MMsINC code: MMs02856647
Type:
Neutral
Formula:
C
1
8
H
2
4
N
2
O
5
SMILES:
OC(=O)C(NC(C(=O)C1N(CCC1)C(O)=O)C)CCc1ccccc1
InChI:
InChI=1/C18H24N2O5/c1-12(16(21)15-8-5-11-20(15)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14-,15-/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=71.6003 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 348.399 g/mol
logS: -2.32647
SlogP: 1.76197
Reactive groups: 0
Topological Properties
Globularity: 0.119397
Sterimol/B1: 3.64747
Sterimol/B2: 4.0941
Sterimol/B3: 4.35406
Sterimol/B4: 7.12563
Sterimol/L: 15.9822
Surface and Volume Properties
Accessible surface: 608.714
Positive charged surface: 392.462
Negative charged surface: 216.252
Volume: 331.25
Hydrophobic surface: 406.979
Hydrophilic surface: 201.735
Pharmacophoric Properties
Hydrogen bond donors: 5
Hydrogen bond acceptors: 6
Acid groups: 0
Basic groups: 0
Chiral centers: 3
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
MMs02856648
PUBCHEM-ZINC02021392