MMsINC Database Search


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MMsINC code: MMs00723291

Type: Neutral
Formula: C₁₅H₁₃NO₂

SMILES:

O(Cc1ccccc1C#N)c1ccc(cc1)CO

InChI:

InChI=1/C15H13NO2/c16-9-13-3-1-2-4-14(13)11-18-15-7-5-12(10-17)6-8-15/h1-8,17H,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6407 kcal/mol

Physical Properties
Molecular Weight: 239.274 g/mol	logS: -3.32511	SlogP: 3.16238	Reactive groups: 0

Topological Properties
Globularity: 0.0121784	Sterimol/B1: 2.48742	Sterimol/B2: 2.53369	Sterimol/B3: 2.85272
Sterimol/B4: 7.13041	Sterimol/L: 15.7983

Surface and Volume Properties
Accessible surface: 485.807	Positive charged surface: 273.395	Negative charged surface: 212.412	Volume: 241.625
Hydrophobic surface: 349.769	Hydrophilic surface: 136.038

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.