MMsINC Database Search


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MMsINC code: MMs00626436

Type: Neutral
Formula: C₁₅H₁₃NO₂

SMILES:

O(Cc1ccccc1C#N)c1ccccc1CO

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2582 kcal/mol

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

Topological Properties
Globularity: 0.00987252	Sterimol/B1: 2.37691	Sterimol/B2: 2.37747	Sterimol/B3: 4.17368
Sterimol/B4: 6.28754	Sterimol/L: 13.678

Surface and Volume Properties
Accessible surface: 476.638	Positive charged surface: 264.944	Negative charged surface: 211.693	Volume: 238.875
Hydrophobic surface: 350.679	Hydrophilic surface: 125.959

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.