MMsINC Database Search


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MMsINC code: MMs02258849

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+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6713 kcal/mol

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

Topological Properties
Globularity: 0.20423	Sterimol/B1: 2.1208	Sterimol/B2: 2.89301	Sterimol/B3: 4.55636
Sterimol/B4: 7.71413	Sterimol/L: 14.249

Surface and Volume Properties
Accessible surface: 487.747	Positive charged surface: 262.827	Negative charged surface: 224.92	Volume: 273.375
Hydrophobic surface: 408.366	Hydrophilic surface: 79.381

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.