MMsINC Database Search


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MMsINC code: MMs03777056

Type: Ionized
Formula: C₁₂H₉O₂-

SMILES:

O=C([O-])c1ccc(cc1)C=1C=CCC=1

InChI:

InChI=1/C12H10O2/c13-12(14)11-7-5-10(6-8-11)9-3-1-2-4-9/h1,3-8H,2H2,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.374 kcal/mol

Physical Properties
Molecular Weight: 185.202 g/mol	logS: -2.95373	SlogP: 1.3934	Reactive groups: 0

Topological Properties
Globularity: 0.0345228	Sterimol/B1: 2.41057	Sterimol/B2: 2.51495	Sterimol/B3: 2.95095
Sterimol/B4: 4.74783	Sterimol/L: 12.7105

Surface and Volume Properties
Accessible surface: 387.113	Positive charged surface: 195.741	Negative charged surface: 191.372	Volume: 182.125
Hydrophobic surface: 262.138	Hydrophilic surface: 124.975

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

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Parent related molecule:

MMs03777055
PUBCHEM-ZINC06512302