MMsINC Database Search


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MMsINC code: MMs01446750

Type: Neutral
Formula: C₁₄H₁₇Cl₂NO₂

SMILES:

Clc1c(OCC(=O)NC2CCCCC2)cccc1Cl

InChI:

InChI=1/C14H17Cl2NO2/c15-11-7-4-8-12(14(11)16)19-9-13(18)17-10-5-2-1-3-6-10/h4,7-8,10H,1-3,5-6,9H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3966 kcal/mol

Physical Properties
Molecular Weight: 302.201 g/mol	logS: -4.54755	SlogP: 3.8211	Reactive groups: 0

Topological Properties
Globularity: 0.0381265	Sterimol/B1: 2.4801	Sterimol/B2: 2.80119	Sterimol/B3: 3.66767
Sterimol/B4: 6.19192	Sterimol/L: 17.0307

Surface and Volume Properties
Accessible surface: 533.898	Positive charged surface: 302.991	Negative charged surface: 230.907	Volume: 271.25
Hydrophobic surface: 487.131	Hydrophilic surface: 46.767

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.