MMsINC Database Search


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MMsINC code: MMs00848539

Type: Neutral
Formula: C₁₆H₁₅NO₃

SMILES:

OC(=O)CCC(=O)Nc1ccccc1-c1ccccc1

InChI:

InChI=1/C16H15NO3/c18-15(10-11-16(19)20)17-14-9-5-4-8-13(14)12-6-2-1-3-7-12/h1-9H,10-11H2,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3746 kcal/mol

Physical Properties
Molecular Weight: 269.3 g/mol	logS: -3.77303	SlogP: 3.1569	Reactive groups: 0

Topological Properties
Globularity: 0.0433746	Sterimol/B1: 2.54794	Sterimol/B2: 2.79058	Sterimol/B3: 3.05584
Sterimol/B4: 9.46802	Sterimol/L: 14.2356

Surface and Volume Properties
Accessible surface: 506.987	Positive charged surface: 289.43	Negative charged surface: 213.592	Volume: 260.625
Hydrophobic surface: 376.95	Hydrophilic surface: 130.037

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

MMs00848540
CHEMDIV-ZINC00267414