MMsINC Database Search


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MMsINC code: MMs00814359

Type: Ionized
Formula: C₁₇H₁₅ClNO₄-

SMILES:

Clc1cc(C(=O)[O-])c(NC(=O)COc2cc(C)c(cc2)C)cc1

InChI:

InChI=1/C17H16ClNO4/c1-10-3-5-13(7-11(10)2)23-9-16(20)19-15-6-4-12(18)8-14(15)17(21)22/h3-8H,9H2,1-2H3,(H,19,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2965 kcal/mol

Physical Properties
Molecular Weight: 332.763 g/mol	logS: -5.34367	SlogP: 2.33784	Reactive groups: 0

Topological Properties
Globularity: 0.0057478	Sterimol/B1: 2.38995	Sterimol/B2: 2.39014	Sterimol/B3: 3.90786
Sterimol/B4: 5.44208	Sterimol/L: 18.7357

Surface and Volume Properties
Accessible surface: 579.384	Positive charged surface: 274.316	Negative charged surface: 305.068	Volume: 303.75
Hydrophobic surface: 457.342	Hydrophilic surface: 122.042

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00814358
CHEMBRIDGE-ZINC04953610