MMsINC Database Search


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MMsINC code: MMs02647006

Type: Neutral
Formula: C₉H₇NO₂

SMILES:

O=C1CC(=O)Nc2c1cccc2

InChI:

InChI=1/C9H7NO2/c11-8-5-9(12)10-7-4-2-1-3-6(7)8/h1-4H,5H2,(H,10,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.414 kcal/mol

Physical Properties
Molecular Weight: 161.16 g/mol	logS: -1.92264	SlogP: 1.2115	Reactive groups: 0

Topological Properties
Globularity: 0.0342319	Sterimol/B1: 2.52515	Sterimol/B2: 2.83151	Sterimol/B3: 3.44989
Sterimol/B4: 4.68312	Sterimol/L: 9.95066

Surface and Volume Properties
Accessible surface: 333.186	Positive charged surface: 176.75	Negative charged surface: 156.435	Volume: 146.5
Hydrophobic surface: 215.471	Hydrophilic surface: 117.715

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.