MMsINC Database Search


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MMsINC code: MMs02320101

Type: Neutral
Formula: C₉H₇Cl₃O₂

SMILES:

Clc1cc(Cl)c(Cl)cc1OC(=O)CC

InChI:

InChI=1/C9H7Cl3O2/c1-2-9(13)14-8-4-6(11)5(10)3-7(8)12/h3-4H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5096 kcal/mol

Physical Properties
Molecular Weight: 253.512 g/mol	logS: -4.14304	SlogP: 3.9622	Reactive groups: 0

Topological Properties
Globularity: 0.0649238	Sterimol/B1: 2.23528	Sterimol/B2: 3.52789	Sterimol/B3: 4.60864
Sterimol/B4: 4.80637	Sterimol/L: 13.4138

Surface and Volume Properties
Accessible surface: 425.944	Positive charged surface: 157.35	Negative charged surface: 268.594	Volume: 198.5
Hydrophobic surface: 375.883	Hydrophilic surface: 50.061

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.