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MMsINC code: MMs02894005

Type: Ionized
Formula: C₁₆H₂₃ClNO₃+

SMILES:

Clc1cc(ccc1)CC1(OC(OCC)=O)CC[NH+](CC1)C

InChI:

InChI=1/C16H22ClNO3/c1-3-20-15(19)21-16(7-9-18(2)10-8-16)12-13-5-4-6-14(17)11-13/h4-6,11H,3,7-10,12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.8425 kcal/mol

Physical Properties
Molecular Weight: 312.817 g/mol	logS: -3.39228	SlogP: 2.10287	Reactive groups: 0

Topological Properties
Globularity: 0.182998	Sterimol/B1: 2.4062	Sterimol/B2: 2.59598	Sterimol/B3: 4.69764
Sterimol/B4: 10.6582	Sterimol/L: 14.175

Surface and Volume Properties
Accessible surface: 559.893	Positive charged surface: 379.302	Negative charged surface: 180.591	Volume: 305.75
Hydrophobic surface: 465.264	Hydrophilic surface: 94.629

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

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:

MMs02894004
PUBCHEM-ZINC02529374