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MMsINC code: MMs03073033

Type: Neutral
Formula: C₁₉H₁₇Cl₂NO₂

SMILES:

Clc1c(cccc1Cl)-c1[nH]c2c(cc(cc2)C(C)C)c1CC(O)=O

InChI:

InChI=1/C19H17Cl2NO2/c1-10(2)11-6-7-16-13(8-11)14(9-17(23)24)19(22-16)12-4-3-5-15(20)18(12)21/h3-8,10,22H,9H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5609 kcal/mol

Physical Properties
Molecular Weight: 362.256 g/mol	logS: -7.07377	SlogP: 5.89217	Reactive groups: 0

Topological Properties
Globularity: 0.0983518	Sterimol/B1: 3.44837	Sterimol/B2: 4.48466	Sterimol/B3: 4.89205
Sterimol/B4: 5.95422	Sterimol/L: 15.98

Surface and Volume Properties
Accessible surface: 581.983	Positive charged surface: 303.128	Negative charged surface: 275.886	Volume: 326
Hydrophobic surface: 436.975	Hydrophilic surface: 145.008

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

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

MMs03073034
PUBCHEM-ZINC03759978