MMsINC Database Search


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MMsINC code: MMs00587437

Type: Neutral
Formula: C₁₄H₁₈ClNO₂

SMILES:

Clc1cc(OCC(=O)NC2CCCCC2)ccc1

InChI:

InChI=1/C14H18ClNO2/c15-11-5-4-8-13(9-11)18-10-14(17)16-12-6-2-1-3-7-12/h4-5,8-9,12H,1-3,6-7,10H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7819 kcal/mol

Physical Properties
Molecular Weight: 267.756 g/mol	logS: -3.81326	SlogP: 3.1677	Reactive groups: 0

Topological Properties
Globularity: 0.0381306	Sterimol/B1: 2.78805	Sterimol/B2: 2.91718	Sterimol/B3: 3.54205
Sterimol/B4: 5.82726	Sterimol/L: 16.6104

Surface and Volume Properties
Accessible surface: 518.155	Positive charged surface: 314.287	Negative charged surface: 203.869	Volume: 256.875
Hydrophobic surface: 465.48	Hydrophilic surface: 52.675

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: no related molecules available.