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MMsINC code: MMs03213114

Type: Neutral
Formula: C₁₆H₁₅NO₃

SMILES:

OC(=O)C(Nc1ccccc1C(=O)c1ccccc1)C

InChI:

InChI=1/C16H15NO3/c1-11(16(19)20)17-14-10-6-5-9-13(14)15(18)12-7-3-2-4-8-12/h2-11,17H,1H3,(H,19,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8322 kcal/mol

Physical Properties
Molecular Weight: 269.3 g/mol	logS: -3.5772	SlogP: 2.8026	Reactive groups: 0

Topological Properties
Globularity: 0.177699	Sterimol/B1: 3.28554	Sterimol/B2: 4.57146	Sterimol/B3: 4.96895
Sterimol/B4: 7.5319	Sterimol/L: 12.1388

Surface and Volume Properties
Accessible surface: 490.24	Positive charged surface: 271.262	Negative charged surface: 218.978	Volume: 263.375
Hydrophobic surface: 354.573	Hydrophilic surface: 135.667

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03213115
PUBCHEM-ZINC05141477