MMsINC Database Search


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MMsINC code: MMs02599823

Type: Neutral
Formula: C₁₅H₁₃NO₂

SMILES:

Oc1ccc(cc1C(=O)\C=C\c1ncccc1)C

InChI:

InChI=1/C15H13NO2/c1-11-5-7-14(17)13(10-11)15(18)8-6-12-4-2-3-9-16-12/h2-10,17H,1H3/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3612 kcal/mol

Physical Properties
Molecular Weight: 239.274 g/mol	logS: -2.97026	SlogP: 2.99172	Reactive groups: 1

Topological Properties
Globularity: 0.00530038	Sterimol/B1: 1.969	Sterimol/B2: 2.11682	Sterimol/B3: 2.50128
Sterimol/B4: 7.40211	Sterimol/L: 14.7933

Surface and Volume Properties
Accessible surface: 481.112	Positive charged surface: 282.504	Negative charged surface: 198.608	Volume: 238.75
Hydrophobic surface: 395.303	Hydrophilic surface: 85.809

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.