MMsINC Database Search


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MMsINC code: MMs03486077

Type: Ionized
Formula: C₁₃H₁₉ClNO₂+

SMILES:

Clc1ccc(cc1)C(O)(C[NH+]1CCOCC1)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/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1859 kcal/mol

Physical Properties
Molecular Weight: 256.753 g/mol	logS: -2.38238	SlogP: 0.7741	Reactive groups: 0

Topological Properties
Globularity: 0.0845631	Sterimol/B1: 2.31918	Sterimol/B2: 2.35409	Sterimol/B3: 4.74886
Sterimol/B4: 5.50325	Sterimol/L: 14.9432

Surface and Volume Properties
Accessible surface: 478.095	Positive charged surface: 313.876	Negative charged surface: 164.218	Volume: 250.75
Hydrophobic surface: 405.7	Hydrophilic surface: 72.395

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

search links for this molecule:

Parent related molecule:

MMs03486076
PUBCHEM-ZINC06007762