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MMsINC code: MMs01714851

Type: Neutral
Formula: C₁₁H₁₆ClNO

SMILES:

ClCCCNCc1ccc(OC)cc1

InChI:

InChI=1/C11H16ClNO/c1-14-11-5-3-10(4-6-11)9-13-8-2-7-12/h3-6,13H,2,7-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.187 kcal/mol

Physical Properties
Molecular Weight: 213.708 g/mol	logS: -2.14281	SlogP: 2.6801	Reactive groups: 1

Topological Properties
Globularity: 0.0584254	Sterimol/B1: 2.29895	Sterimol/B2: 3.24288	Sterimol/B3: 3.90729
Sterimol/B4: 4.74765	Sterimol/L: 16.2981

Surface and Volume Properties
Accessible surface: 468.647	Positive charged surface: 311.53	Negative charged surface: 157.118	Volume: 216.75
Hydrophobic surface: 363.525	Hydrophilic surface: 105.122

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

MMs01714852
ENAMINE-ZINC06940443