MMsINC Database Search


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MMsINC code: MMs02685142

Type: Neutral
Formula: C₁₅H₁₅NO₂

SMILES:

OCc1ccccc1NC(=O)c1cc(ccc1)C

InChI:

InChI=1/C15H15NO2/c1-11-5-4-7-12(9-11)15(18)16-14-8-3-2-6-13(14)10-17/h2-9,17H,10H2,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6277 kcal/mol

Physical Properties
Molecular Weight: 241.29 g/mol	logS: -3.59981	SlogP: 3.00602	Reactive groups: 0

Topological Properties
Globularity: 0.020794	Sterimol/B1: 2.53888	Sterimol/B2: 3.08136	Sterimol/B3: 3.85021
Sterimol/B4: 5.72979	Sterimol/L: 14.6156

Surface and Volume Properties
Accessible surface: 475.983	Positive charged surface: 280.896	Negative charged surface: 195.087	Volume: 242.5
Hydrophobic surface: 393.079	Hydrophilic surface: 82.904

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.