MMsINC Database Search


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MMsINC code: MMs00135489

Type: Neutral
Formula: C₁₄H₁₈ClNO₂

SMILES:

Clc1ccccc1OCC(=O)N1CCC(CC1)C

InChI:

InChI=1/C14H18ClNO2/c1-11-6-8-16(9-7-11)14(17)10-18-13-5-3-2-4-12(13)15/h2-5,11H,6-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7642 kcal/mol

Physical Properties
Molecular Weight: 267.756 g/mol	logS: -3.5055	SlogP: 2.9773	Reactive groups: 0

Topological Properties
Globularity: 0.0416484	Sterimol/B1: 2.52159	Sterimol/B2: 3.13027	Sterimol/B3: 4.21426
Sterimol/B4: 5.88769	Sterimol/L: 15.6058

Surface and Volume Properties
Accessible surface: 504.33	Positive charged surface: 311.481	Negative charged surface: 192.849	Volume: 257.75
Hydrophobic surface: 444.93	Hydrophilic surface: 59.4

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: no related molecules available.