MMsINC Database Search


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MMsINC code: MMs00487488

Type: Neutral
Formula: C₁₆H₁₅NO₄

SMILES:

Oc1cc(C(O)=O)c(NC(=O)CCc2ccccc2)cc1

InChI:

InChI=1/C16H15NO4/c18-12-7-8-14(13(10-12)16(20)21)17-15(19)9-6-11-4-2-1-3-5-11/h1-5,7-8,10,18H,6,9H2,(H,17,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3933 kcal/mol

Physical Properties
Molecular Weight: 285.299 g/mol	logS: -2.90571	SlogP: 2.66167	Reactive groups: 0

Topological Properties
Globularity: 0.0400392	Sterimol/B1: 3.21273	Sterimol/B2: 3.62827	Sterimol/B3: 4.81733
Sterimol/B4: 4.97764	Sterimol/L: 16.9624

Surface and Volume Properties
Accessible surface: 528.893	Positive charged surface: 314.842	Negative charged surface: 214.051	Volume: 268.625
Hydrophobic surface: 356.908	Hydrophilic surface: 171.985

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs00487489
CHEMBLOCK-ZINC00036387