MMsINC Database Search


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MMsINC code: MMs00083581

Type: Neutral
Formula: C₁₇H₁₅NO₂

SMILES:

O1c2cc(ccc2OC1)C(Cc1ccccc1)CC#N

InChI:

InChI=1/C17H15NO2/c18-9-8-15(10-13-4-2-1-3-5-13)14-6-7-16-17(11-14)20-12-19-16/h1-7,11,15H,8,10,12H2/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.295 kcal/mol

Physical Properties
Molecular Weight: 265.312 g/mol	logS: -3.65168	SlogP: 3.65525	Reactive groups: 0

Topological Properties
Globularity: 0.0674409	Sterimol/B1: 2.99797	Sterimol/B2: 3.56748	Sterimol/B3: 3.95474
Sterimol/B4: 4.29008	Sterimol/L: 15.6813

Surface and Volume Properties
Accessible surface: 483.342	Positive charged surface: 308.485	Negative charged surface: 174.857	Volume: 259.625
Hydrophobic surface: 384.197	Hydrophilic surface: 99.145

Pharmacophoric Properties
Hydrogen bond donors: 0	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.