MMsINC Database Search


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MMsINC code: MMs00207731

Type: Ionized
Formula: C₂₄H₁₉O₄-

SMILES:

O(C(=O)C1C(C(C(=O)[O-])C1c1ccccc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C24H20O4/c25-23(26)21-19(16-10-4-1-5-11-16)22(20(21)17-12-6-2-7-13-17)24(27)28-18-14-8-3-9-15-18/h1-15,19-22H,(H,25,26)/p-1/t19-,20+,21-,22-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9093 kcal/mol

Physical Properties
Molecular Weight: 371.412 g/mol	logS: -5.05699	SlogP: 3.1555	Reactive groups: 0

Topological Properties
Globularity: 0.159067	Sterimol/B1: 3.13826	Sterimol/B2: 4.56332	Sterimol/B3: 6.03135
Sterimol/B4: 8.20222	Sterimol/L: 14.7712

Surface and Volume Properties
Accessible surface: 613.492	Positive charged surface: 268.577	Negative charged surface: 302.95	Volume: 367.375
Hydrophobic surface: 521.758	Hydrophilic surface: 91.734

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00207730
ASINEX-ZINC00885221