MMsINC Database Search


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MMsINC code: MMs02886241

Type: Neutral
Formula: C₁₅H₁₃NO₂

SMILES:

Oc1ccc(cc1)C(Cc1ccc(O)cc1)C#N

InChI:

InChI=1/C15H13NO2/c16-10-13(12-3-7-15(18)8-4-12)9-11-1-5-14(17)6-2-11/h1-8,13,17-18H,9H2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6379 kcal/mol

Physical Properties
Molecular Weight: 239.274 g/mol	logS: -2.77731	SlogP: 2.94765	Reactive groups: 0

Topological Properties
Globularity: 0.0478606	Sterimol/B1: 2.42028	Sterimol/B2: 2.54278	Sterimol/B3: 4.66203
Sterimol/B4: 5.0442	Sterimol/L: 15.5485

Surface and Volume Properties
Accessible surface: 471.148	Positive charged surface: 260.009	Negative charged surface: 211.139	Volume: 236.5
Hydrophobic surface: 312.558	Hydrophilic surface: 158.59

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.