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MMsINC code: MMs02543270

Type: Neutral
Formula: C₁₅H₁₅NO₂

SMILES:

OC(=O)C(Nc1ccccc1C)c1ccccc1

InChI:

InChI=1/C15H15NO2/c1-11-7-5-6-10-13(11)16-14(15(17)18)12-8-3-2-4-9-12/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)=86.5316 kcal/mol

Physical Properties
Molecular Weight: 241.29 g/mol	logS: -3.10555	SlogP: 3.32832	Reactive groups: 0

Topological Properties
Globularity: 0.113599	Sterimol/B1: 2.17729	Sterimol/B2: 3.59202	Sterimol/B3: 3.89505
Sterimol/B4: 6.68255	Sterimol/L: 13.8084

Surface and Volume Properties
Accessible surface: 472.757	Positive charged surface: 256.935	Negative charged surface: 215.823	Volume: 243.875
Hydrophobic surface: 392.16	Hydrophilic surface: 80.597

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

MMs02543271
OAKWOOD-ZINC02001103