MMsINC Database Search


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MMsINC code: MMs01468151

Type: Neutral
Formula: C₁₂H₁₅Cl₂NO₂

SMILES:

Clc1c(OCC(=O)NC(C)(C)C)cccc1Cl

InChI:

InChI=1/C12H15Cl2NO2/c1-12(2,3)15-10(16)7-17-9-6-4-5-8(13)11(9)14/h4-6H,7H2,1-3H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3272 kcal/mol

Physical Properties
Molecular Weight: 276.163 g/mol	logS: -4.05804	SlogP: 3.2869	Reactive groups: 0

Topological Properties
Globularity: 0.0496395	Sterimol/B1: 2.37559	Sterimol/B2: 4.17897	Sterimol/B3: 4.75749
Sterimol/B4: 4.87364	Sterimol/L: 15.214

Surface and Volume Properties
Accessible surface: 491.206	Positive charged surface: 251.799	Negative charged surface: 239.407	Volume: 247.875
Hydrophobic surface: 402.706	Hydrophilic surface: 88.5

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

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Ions/Tautomers related molecules: no related molecules available.