MMsINC Database Search


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MMsINC code: MMs02702950

Type: Ionized
Formula: C₁₆H₁₅ClNO₄-

SMILES:

Clc1ccc(cc1)-c1n(CC(OC)=O)c(cc1)CCC(=O)[O-]

InChI:

InChI=1/C16H16ClNO4/c1-22-16(21)10-18-13(7-9-15(19)20)6-8-14(18)11-2-4-12(17)5-3-11/h2-6,8H,7,9-10H2,1H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.4101 kcal/mol

Physical Properties
Molecular Weight: 320.752 g/mol	logS: -3.58591	SlogP: 1.93037	Reactive groups: 1

Topological Properties
Globularity: 0.120357	Sterimol/B1: 2.3331	Sterimol/B2: 3.40974	Sterimol/B3: 3.51186
Sterimol/B4: 8.97306	Sterimol/L: 15.7579

Surface and Volume Properties
Accessible surface: 547	Positive charged surface: 296.833	Negative charged surface: 250.167	Volume: 291.625
Hydrophobic surface: 426.958	Hydrophilic surface: 120.042

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02702949
PUBCHEM-ZINC00559563