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MMsINC code: MMs02845803

Type: Ionized
Formula: C₁₆H₁₀Cl₂NO₃-

SMILES:

Clc1cc(cc(Cl)c1)-c1oc2c(n1)cc(cc2)C(C(=O)[O-])C

InChI:

InChI=1/C16H11Cl2NO3/c1-8(16(20)21)9-2-3-14-13(6-9)19-15(22-14)10-4-11(17)7-12(18)5-10/h2-8H,1H3,(H,20,21)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2976 kcal/mol

Physical Properties
Molecular Weight: 335.166 g/mol	logS: -6.66222	SlogP: 3.655	Reactive groups: 0

Topological Properties
Globularity: 0.0334956	Sterimol/B1: 2.36871	Sterimol/B2: 4.5943	Sterimol/B3: 4.87321
Sterimol/B4: 5.37291	Sterimol/L: 15.9995

Surface and Volume Properties
Accessible surface: 548.422	Positive charged surface: 218.315	Negative charged surface: 330.107	Volume: 280.5
Hydrophobic surface: 410.248	Hydrophilic surface: 138.174

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02845802
PUBCHEM-ZINC02005455