MMsINC Database Search


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MMsINC code: MMs00023250

Type: Neutral
Formula: C₁₀H₉NO

SMILES:

O=Cc1c2c([nH]c1)cc(cc2)C

InChI:

InChI=1/C10H9NO/c1-7-2-3-9-8(6-12)5-11-10(9)4-7/h2-6,11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.9376 kcal/mol

Physical Properties
Molecular Weight: 159.188 g/mol	logS: -2.15481	SlogP: 2.28882	Reactive groups: 1

Topological Properties
Globularity: 0.0117304	Sterimol/B1: 2.10369	Sterimol/B2: 2.51228	Sterimol/B3: 4.01145
Sterimol/B4: 4.06079	Sterimol/L: 11.608

Surface and Volume Properties
Accessible surface: 351.818	Positive charged surface: 193.124	Negative charged surface: 153.681	Volume: 160.625
Hydrophobic surface: 238.685	Hydrophilic surface: 113.133

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.