MMsINC Database Search


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MMsINC code: MMs00711128

Type: Neutral
Formula: C₁₄H₂₀ClNO

SMILES:

Clc1ccccc1OCCCCN1CCCC1

InChI:

InChI=1/C14H20ClNO/c15-13-7-1-2-8-14(13)17-12-6-5-11-16-9-3-4-10-16/h1-2,7-8H,3-6,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7574 kcal/mol

Physical Properties
Molecular Weight: 253.773 g/mol	logS: -3.02336	SlogP: 3.5948	Reactive groups: 0

Topological Properties
Globularity: 0.0282714	Sterimol/B1: 2.52928	Sterimol/B2: 2.698	Sterimol/B3: 3.46228
Sterimol/B4: 6.39693	Sterimol/L: 16.9161

Surface and Volume Properties
Accessible surface: 519.573	Positive charged surface: 347.89	Negative charged surface: 171.683	Volume: 257.875
Hydrophobic surface: 514.363	Hydrophilic surface: 5.2099999999999

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00711129
CHEMBRIDGE-ZINC02494190