MMsINC Database Search


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MMsINC code: MMs02549600

Type: Neutral
Formula: C₁₅H₁₅NO₂

SMILES:

OC(=O)C(Nc1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C15H15NO2/c1-11-7-9-12(10-8-11)14(15(17)18)16-13-5-3-2-4-6-13/h2-10,14,16H,1H3,(H,17,18)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5222 kcal/mol

Physical Properties
Molecular Weight: 241.29 g/mol	logS: -3.419	SlogP: 3.32832	Reactive groups: 0

Topological Properties
Globularity: 0.0886509	Sterimol/B1: 2.82054	Sterimol/B2: 3.19099	Sterimol/B3: 4.49199
Sterimol/B4: 5.42953	Sterimol/L: 14.9936

Surface and Volume Properties
Accessible surface: 481.477	Positive charged surface: 265.605	Negative charged surface: 215.872	Volume: 242.125
Hydrophobic surface: 394.101	Hydrophilic surface: 87.376

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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

MMs02549601
OAKWOOD-ZINC04244920