MMsINC Database Search


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MMsINC code: MMs02635496

Type: Neutral
Formula: C₁₆H₁₅NO₃

SMILES:

OC(=O)c1ccccc1C(=O)NC(C)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0534 kcal/mol

Physical Properties
Molecular Weight: 269.3 g/mol	logS: -3.59552	SlogP: 2.9713	Reactive groups: 0

Topological Properties
Globularity: 0.0685315	Sterimol/B1: 2.23743	Sterimol/B2: 2.9666	Sterimol/B3: 3.84378
Sterimol/B4: 7.35572	Sterimol/L: 14.1914

Surface and Volume Properties
Accessible surface: 501.446	Positive charged surface: 285.351	Negative charged surface: 216.095	Volume: 262.5
Hydrophobic surface: 379.472	Hydrophilic surface: 121.974

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

MMs02635497
PUBCHEM-ZINC00142899