MMsINC Database Search


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MMsINC code: MMs00518186

Type: Neutral
Formula: C₁₀H₉NO

SMILES:

O=Cc1c2cc(ccc2[nH]c1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.8449 kcal/mol

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

Topological Properties
Globularity: 0.013239	Sterimol/B1: 2.10278	Sterimol/B2: 2.51207	Sterimol/B3: 3.32451
Sterimol/B4: 5.39245	Sterimol/L: 10.8066

Surface and Volume Properties
Accessible surface: 353.951	Positive charged surface: 196.288	Negative charged surface: 151.756	Volume: 160.375
Hydrophobic surface: 238.86	Hydrophilic surface: 115.091

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.