MMsINC Database Search


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MMsINC code: MMs00455671

Type: Neutral
Formula: C₁₀H₉NO₂

SMILES:

OC1=CC(=O)Nc2c1ccc(c2)C

InChI:

InChI=1/C10H9NO2/c1-6-2-3-7-8(4-6)11-10(13)5-9(7)12/h2-5H,1H3,(H2,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.6096 kcal/mol

Physical Properties
Molecular Weight: 175.187 g/mol	logS: -2.36319	SlogP: 1.84602	Reactive groups: 0

Topological Properties
Globularity: 0.0112225	Sterimol/B1: 2.10394	Sterimol/B2: 2.51224	Sterimol/B3: 3.91595
Sterimol/B4: 4.41363	Sterimol/L: 11.0549

Surface and Volume Properties
Accessible surface: 357.109	Positive charged surface: 207.472	Negative charged surface: 149.637	Volume: 166.75
Hydrophobic surface: 239.7	Hydrophilic surface: 117.409

Pharmacophoric Properties
Hydrogen bond donors: 2	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.