MMsINC Database Search


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MMsINC code: MMs00107609

Type: Ionized
Formula: C₂₁H₁₃O₃-

SMILES:

O=C(c1ccccc1C(=O)[O-])c1cc2Cc3c(-c2cc1)cccc3

InChI:

InChI=1/C21H14O3/c22-20(18-7-3-4-8-19(18)21(23)24)14-9-10-17-15(12-14)11-13-5-1-2-6-16(13)17/h1-10,12H,11H2,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2152 kcal/mol

Physical Properties
Molecular Weight: 313.332 g/mol	logS: -6.5848	SlogP: 2.85227	Reactive groups: 0

Topological Properties
Globularity: 0.0703966	Sterimol/B1: 3.63002	Sterimol/B2: 3.63585	Sterimol/B3: 4.71399
Sterimol/B4: 4.92334	Sterimol/L: 16.6506

Surface and Volume Properties
Accessible surface: 537.925	Positive charged surface: 261.231	Negative charged surface: 265.808	Volume: 299
Hydrophobic surface: 439.506	Hydrophilic surface: 98.419

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

search links for this molecule:

Parent related molecule:

MMs00107608
ASINEX-ZINC00282239