MMsINC Database Search


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MMsINC code: MMs02845833

Type: Ionized
Formula: C₁₆H₁₀Cl₂NO₃-

SMILES:

Clc1cc(ccc1Cl)-c1oc2c(n1)cc(cc2)C(C(=O)[O-])C

InChI:

InChI=1/C16H11Cl2NO3/c1-8(16(20)21)9-3-5-14-13(7-9)19-15(22-14)10-2-4-11(17)12(18)6-10/h2-8H,1H3,(H,20,21)/p-1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7072 kcal/mol

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

Topological Properties
Globularity: 0.0332199	Sterimol/B1: 2.36887	Sterimol/B2: 4.55091	Sterimol/B3: 4.7551
Sterimol/B4: 5.37309	Sterimol/L: 17.1942

Surface and Volume Properties
Accessible surface: 544.401	Positive charged surface: 225.028	Negative charged surface: 319.373	Volume: 281
Hydrophobic surface: 406.143	Hydrophilic surface: 138.258

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

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Parent related molecule:

MMs02845832
PUBCHEM-ZINC02005479