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MMsINC code: MMs03070274

Type: Ionized
Formula: C₁₇H₁₂Cl₂NO₂-

SMILES:

Clc1cc(Cl)ccc1-c1[nH]c2c(cc(cc2)C)c1CC(=O)[O-]

InChI:

InChI=1/C17H13Cl2NO2/c1-9-2-5-15-12(6-9)13(8-16(21)22)17(20-15)11-4-3-10(18)7-14(11)19/h2-7,20H,8H2,1H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4894 kcal/mol

Physical Properties
Molecular Weight: 333.194 g/mol	logS: -6.30378	SlogP: 3.74249	Reactive groups: 0

Topological Properties
Globularity: 0.0565534	Sterimol/B1: 3.09494	Sterimol/B2: 3.71478	Sterimol/B3: 4.86839
Sterimol/B4: 5.18468	Sterimol/L: 16.2702

Surface and Volume Properties
Accessible surface: 535.577	Positive charged surface: 218.371	Negative charged surface: 312.586	Volume: 292.125
Hydrophobic surface: 445.362	Hydrophilic surface: 90.215

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

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Parent related molecule:

MMs03070273
PUBCHEM-ZINC03752525