MMsINC Database Search


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MMsINC code: MMs00071162

Type: Neutral
Formula: C₁₂H₁₁NO

SMILES:

O=C1CCCc2c1[nH]c1c2cccc1

InChI:

InChI=1/C12H11NO/c14-11-7-3-5-9-8-4-1-2-6-10(8)13-12(9)11/h1-2,4,6,13H,3,5,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.0091 kcal/mol

Physical Properties
Molecular Weight: 185.226 g/mol	logS: -2.40017	SlogP: 2.68687	Reactive groups: 0

Topological Properties
Globularity: 0.0356896	Sterimol/B1: 2.76354	Sterimol/B2: 2.85735	Sterimol/B3: 3.0084
Sterimol/B4: 5.50197	Sterimol/L: 11.9251

Surface and Volume Properties
Accessible surface: 380.161	Positive charged surface: 227.321	Negative charged surface: 147.276	Volume: 183.5
Hydrophobic surface: 305.147	Hydrophilic surface: 75.014

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.