MMsINC Database Search


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MMsINC code: MMs03252893

Type: Neutral
Formula: C₁₂H₁₆ClNO₂

SMILES:

Clc1cc(ccc1)C(=O)NC(C(C)C)CO

InChI:

InChI=1/C12H16ClNO2/c1-8(2)11(7-15)14-12(16)9-4-3-5-10(13)6-9/h3-6,8,11,15H,7H2,1-2H3,(H,14,16)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6354 kcal/mol

Physical Properties
Molecular Weight: 241.718 g/mol	logS: -2.79351	SlogP: 2.0867	Reactive groups: 0

Topological Properties
Globularity: 0.119621	Sterimol/B1: 2.50471	Sterimol/B2: 2.54218	Sterimol/B3: 4.8406
Sterimol/B4: 5.85649	Sterimol/L: 13.4215

Surface and Volume Properties
Accessible surface: 466.188	Positive charged surface: 260.477	Negative charged surface: 205.711	Volume: 230.625
Hydrophobic surface: 352.587	Hydrophilic surface: 113.601

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

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.