MMsINC Database Search


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MMsINC code: MMs01085390

Type: Neutral
Formula: C₂₁H₁₃NO₅

SMILES:

O(C(=O)c1cc2c(cc1)C(=O)N(c1ccccc1O)C2=O)c1ccccc1

InChI:

InChI=1/C21H13NO5/c23-18-9-5-4-8-17(18)22-19(24)15-11-10-13(12-16(15)20(22)25)21(26)27-14-6-2-1-3-7-14/h1-12,23H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.8 kcal/mol

Physical Properties
Molecular Weight: 359.337 g/mol	logS: -5.5107	SlogP: 3.412	Reactive groups: 0

Topological Properties
Globularity: 0.0418446	Sterimol/B1: 2.9858	Sterimol/B2: 3.30698	Sterimol/B3: 4.22701
Sterimol/B4: 4.42807	Sterimol/L: 19.9959

Surface and Volume Properties
Accessible surface: 609.888	Positive charged surface: 310.484	Negative charged surface: 299.405	Volume: 322.75
Hydrophobic surface: 465.712	Hydrophilic surface: 144.176

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.