MMsINC Database Search


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MMsINC code: MMs02258848

Type: Neutral
Formula: C₁₅H₂₂ClNO

SMILES:

Clc1ccc(cc1)CC(NC(=O)C)(C(CC)C)C

InChI:

InChI=1/C15H22ClNO/c1-5-11(2)15(4,17-12(3)18)10-13-6-8-14(16)9-7-13/h6-9,11H,5,10H2,1-4H3,(H,17,18)/t11-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8649 kcal/mol

Physical Properties
Molecular Weight: 267.8 g/mol	logS: -3.90731	SlogP: 3.82337	Reactive groups: 0

Topological Properties
Globularity: 0.219425	Sterimol/B1: 2.49202	Sterimol/B2: 3.82931	Sterimol/B3: 5.2207
Sterimol/B4: 5.83282	Sterimol/L: 14.1297

Surface and Volume Properties
Accessible surface: 492.612	Positive charged surface: 269.508	Negative charged surface: 223.104	Volume: 272.625
Hydrophobic surface: 418.551	Hydrophilic surface: 74.061

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.