MMsINC Database Search


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MMsINC code: MMs02364516

Type: Neutral
Formula: C₁₁H₁₅Cl₂NO

SMILES:

Clc1cc(Cl)ccc1CNCCOCC

InChI:

InChI=1/C11H15Cl2NO/c1-2-15-6-5-14-8-9-3-4-10(12)7-11(9)13/h3-4,7,14H,2,5-6,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.9133 kcal/mol

Physical Properties
Molecular Weight: 248.153 g/mol	logS: -3.06381	SlogP: 3.3859	Reactive groups: 0

Topological Properties
Globularity: 0.0747932	Sterimol/B1: 2.47182	Sterimol/B2: 3.08545	Sterimol/B3: 3.999
Sterimol/B4: 6.18225	Sterimol/L: 14.385

Surface and Volume Properties
Accessible surface: 484.52	Positive charged surface: 281.71	Negative charged surface: 202.81	Volume: 231.875
Hydrophobic surface: 445.81	Hydrophilic surface: 38.71

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

MMs02364517
NCID-ZINC01755757