MMsINC Database Search


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MMsINC code: MMs00234394

Type: Neutral
Formula: C₁₁H₁₁NO

SMILES:

O=Cc1c2c([nH]c1C)cc(cc2)C

InChI:

InChI=1/C11H11NO/c1-7-3-4-9-10(6-13)8(2)12-11(9)5-7/h3-6,12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2375 kcal/mol

Physical Properties
Molecular Weight: 173.215 g/mol	logS: -2.4682	SlogP: 2.59724	Reactive groups: 1

Topological Properties
Globularity: 0.0169793	Sterimol/B1: 2.10404	Sterimol/B2: 2.51231	Sterimol/B3: 3.19301
Sterimol/B4: 4.84114	Sterimol/L: 11.6232

Surface and Volume Properties
Accessible surface: 375.037	Positive charged surface: 220.985	Negative charged surface: 149.038	Volume: 177
Hydrophobic surface: 292.156	Hydrophilic surface: 82.881

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.