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MMsINC code: MMs01202299

Type: Neutral
Formula: C₁₇H₁₃Cl₂NO₂

SMILES:

Clc1ccc(cc1)C(CC(O)=O)c1c2cc(Cl)ccc2[nH]c1

InChI:

InChI=1/C17H13Cl2NO2/c18-11-3-1-10(2-4-11)13(8-17(21)22)15-9-20-16-6-5-12(19)7-14(15)16/h1-7,9,13,20H,8H2,(H,21,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4099 kcal/mol

Physical Properties
Molecular Weight: 334.202 g/mol	logS: -4.69861	SlogP: 5.0813	Reactive groups: 0

Topological Properties
Globularity: 0.24807	Sterimol/B1: 3.29976	Sterimol/B2: 4.94657	Sterimol/B3: 5.41609
Sterimol/B4: 5.61992	Sterimol/L: 14.1059

Surface and Volume Properties
Accessible surface: 541.576	Positive charged surface: 234.42	Negative charged surface: 302.7	Volume: 287.75
Hydrophobic surface: 415.878	Hydrophilic surface: 125.698

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01202300
COMGENEX-ZINC06766816