MMsINC Database Search


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MMsINC code: MMs02542693

Type: Ionized
Formula: C₁₃H₉O₂-

SMILES:

O=C([O-])\C=C\c1cc2c(cc1)cccc2

InChI:

InChI=1/C13H10O2/c14-13(15)8-6-10-5-7-11-3-1-2-4-12(11)9-10/h1-9H,(H,14,15)/p-1/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4933 kcal/mol

Physical Properties
Molecular Weight: 197.213 g/mol	logS: -3.99843	SlogP: 1.6029	Reactive groups: 0

Topological Properties
Globularity: 0.0107777	Sterimol/B1: 2.41007	Sterimol/B2: 2.45096	Sterimol/B3: 4.08027
Sterimol/B4: 4.28905	Sterimol/L: 14.1412

Surface and Volume Properties
Accessible surface: 400.431	Positive charged surface: 182.441	Negative charged surface: 208.314	Volume: 195.75
Hydrophobic surface: 291.664	Hydrophilic surface: 108.767

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs02542692
OAKWOOD-ZINC00153595