MMsINC Database Search


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MMsINC code: MMs03434930

Type: Neutral
Formula: C₁₈H₂₂ClNO₂

SMILES:

Clc1ccccc1OCC(=O)NC1C2CC3CC1CC(C2)C3

InChI:

InChI=1/C18H22ClNO2/c19-15-3-1-2-4-16(15)22-10-17(21)20-18-13-6-11-5-12(8-13)9-14(18)7-11/h1-4,11-14,18H,5-10H2,(H,20,21)/t11-,12+,13-,14+,18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6284 kcal/mol

Physical Properties
Molecular Weight: 319.832 g/mol	logS: -5.04316	SlogP: 3.6597	Reactive groups: 0

Topological Properties
Globularity: 0.0645858	Sterimol/B1: 2.54799	Sterimol/B2: 3.90905	Sterimol/B3: 3.96127
Sterimol/B4: 6.48136	Sterimol/L: 16.4725

Surface and Volume Properties
Accessible surface: 547.732	Positive charged surface: 349.61	Negative charged surface: 198.122	Volume: 302.25
Hydrophobic surface: 509.647	Hydrophilic surface: 38.085

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.