MMsINC Database Search


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MMsINC code: MMs00004524

Type: Neutral
Formula: C₁₀H₉NO

SMILES:

O=C(n1c2c(cccc2)cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7164 kcal/mol

Physical Properties
Molecular Weight: 159.188 g/mol	logS: -1.96346	SlogP: 2.3014	Reactive groups: 0

Topological Properties
Globularity: 0.0123349	Sterimol/B1: 2.1052	Sterimol/B2: 2.51307	Sterimol/B3: 3.44199
Sterimol/B4: 5.00002	Sterimol/L: 11.221

Surface and Volume Properties
Accessible surface: 350.258	Positive charged surface: 178.268	Negative charged surface: 166.427	Volume: 162.25
Hydrophobic surface: 295.95	Hydrophilic surface: 54.308

Pharmacophoric Properties
Hydrogen bond donors: 0	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.