MMsINC Database Search


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MMsINC code: MMs03486076

Type: Neutral
Formula: C₁₃H₁₈ClNO₂

SMILES:

Clc1ccc(cc1)C(O)(CN1CCOCC1)C

InChI:

InChI=1/C13H18ClNO2/c1-13(16,10-15-6-8-17-9-7-15)11-2-4-12(14)5-3-11/h2-5,16H,6-10H2,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7864 kcal/mol

Physical Properties
Molecular Weight: 255.745 g/mol	logS: -2.40677	SlogP: 2.1912	Reactive groups: 0

Topological Properties
Globularity: 0.099342	Sterimol/B1: 1.969	Sterimol/B2: 3.05338	Sterimol/B3: 4.65494
Sterimol/B4: 5.1182	Sterimol/L: 14.6266

Surface and Volume Properties
Accessible surface: 469.68	Positive charged surface: 302.417	Negative charged surface: 167.263	Volume: 244
Hydrophobic surface: 413.872	Hydrophilic surface: 55.808

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs03486077
PUBCHEM-ZINC06007762