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MMsINC code: MMs03051087

Type: Neutral
Formula: C₁₁H₁₄ClNO

SMILES:

Clc1cc(C2NCC(C2)C)c(O)cc1

InChI:

InChI=1/C11H14ClNO/c1-7-4-10(13-6-7)9-5-8(12)2-3-11(9)14/h2-3,5,7,10,13-14H,4,6H2,1H3/t7-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.813 kcal/mol

Physical Properties
Molecular Weight: 211.692 g/mol	logS: -2.25187	SlogP: 2.8116	Reactive groups: 0

Topological Properties
Globularity: 0.125878	Sterimol/B1: 2.24231	Sterimol/B2: 4.28874	Sterimol/B3: 4.52057
Sterimol/B4: 5.16279	Sterimol/L: 12.191

Surface and Volume Properties
Accessible surface: 409.78	Positive charged surface: 245.989	Negative charged surface: 163.791	Volume: 200.75
Hydrophobic surface: 330.188	Hydrophilic surface: 79.592

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

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

MMs03051088
PUBCHEM-ZINC03705279