MMsINC Database Search


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MMsINC code: MMs00731111

Type: Neutral
Formula: C₁₆H₁₅NO₃

SMILES:

O(C(=O)C)c1ccc(NC(=O)Cc2ccccc2)cc1

InChI:

InChI=1/C16H15NO3/c1-12(18)20-15-9-7-14(8-10-15)17-16(19)11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6575 kcal/mol

Physical Properties
Molecular Weight: 269.3 g/mol	logS: -3.76986	SlogP: 2.79307	Reactive groups: 0

Topological Properties
Globularity: 0.0499205	Sterimol/B1: 2.58125	Sterimol/B2: 3.7533	Sterimol/B3: 3.7776
Sterimol/B4: 5.64733	Sterimol/L: 16.9276

Surface and Volume Properties
Accessible surface: 533.671	Positive charged surface: 317.44	Negative charged surface: 216.231	Volume: 262.625
Hydrophobic surface: 453.035	Hydrophilic surface: 80.636

Pharmacophoric Properties
Hydrogen bond donors: 1	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.