MMsINC Database Search


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MMsINC code: MMs02806119

Type: Neutral
Formula: C₁₁H₉NO₂

SMILES:

OC(=O)c1c[nH]cc1-c1ccccc1

InChI:

InChI=1/C11H9NO2/c13-11(14)10-7-12-6-9(10)8-4-2-1-3-5-8/h1-7,12H,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3973 kcal/mol

Physical Properties
Molecular Weight: 187.198 g/mol	logS: -2.22388	SlogP: 2.3799	Reactive groups: 0

Topological Properties
Globularity: 0.079193	Sterimol/B1: 2.78862	Sterimol/B2: 2.88609	Sterimol/B3: 4.32849
Sterimol/B4: 4.55393	Sterimol/L: 11.4362

Surface and Volume Properties
Accessible surface: 377.07	Positive charged surface: 208.825	Negative charged surface: 168.245	Volume: 179.625
Hydrophobic surface: 221.442	Hydrophilic surface: 155.628

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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

MMs02806120
PUBCHEM-ZINC01442821