MMsINC Database Search


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MMsINC code: MMs00197811

Type: Neutral
Formula: C₁₃H₁₆ClNO₂

SMILES:

Clc1ccc(cc1)CC(=O)NCC1OCCC1

InChI:

InChI=1/C13H16ClNO2/c14-11-5-3-10(4-6-11)8-13(16)15-9-12-2-1-7-17-12/h3-6,12H,1-2,7-9H2,(H,15,16)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2261 kcal/mol

Physical Properties
Molecular Weight: 253.729 g/mol	logS: -3.02179	SlogP: 2.17767	Reactive groups: 0

Topological Properties
Globularity: 0.0587472	Sterimol/B1: 2.40147	Sterimol/B2: 3.14021	Sterimol/B3: 3.79227
Sterimol/B4: 4.74516	Sterimol/L: 16.8709

Surface and Volume Properties
Accessible surface: 497.928	Positive charged surface: 316.652	Negative charged surface: 181.275	Volume: 243
Hydrophobic surface: 444.378	Hydrophilic surface: 53.55

Pharmacophoric Properties
Hydrogen bond donors: 1	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.