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NCID-ZINC02575487
MMsINC code: MMs02380362
Type:
Neutral
Formula:
C
2
1
H
2
4
N
2
O
6
SMILES:
O(Cc1ccccc1)C(=O)NC(C(O)C)C(=O)NC(Cc1ccccc1)C(O)=O
InChI:
InChI=1/C21H24N2O6/c1-14(24)18(23-21(28)29-13-16-10-6-3-7-11-16)19(25)22-17(20(26)27)12-15-8-4-2-5-9-15/h2-11,14,17-18,24H,12-13H2,1H3,(H,22,25)(H,23,28)(H,26,27)/t14-,17+,18+/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=76.9524 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 400.431 g/mol
logS: -3.73028
SlogP: 1.74067
Reactive groups: 0
Topological Properties
Globularity: 0.0900591
Sterimol/B1: 2.42074
Sterimol/B2: 2.52932
Sterimol/B3: 5.88319
Sterimol/B4: 9.43051
Sterimol/L: 17.3658
Surface and Volume Properties
Accessible surface: 691.553
Positive charged surface: 409.247
Negative charged surface: 282.306
Volume: 379.125
Hydrophobic surface: 488.59
Hydrophilic surface: 202.963
Pharmacophoric Properties
Hydrogen bond donors: 5
Hydrogen bond acceptors: 5
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
MMs02380363
NCID-ZINC02575487