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MMsINC code: MMs03070419

Type: Ionized
Formula: C₂₀H₁₉ClNO₃-

SMILES:

Clc1ccccc1-c1[nH]c2c(cc(OCCCC)cc2)c1CC(=O)[O-]

InChI:

InChI=1/C20H20ClNO3/c1-2-3-10-25-13-8-9-18-15(11-13)16(12-19(23)24)20(22-18)14-6-4-5-7-17(14)21/h4-9,11,22H,2-3,10,12H2,1H3,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3743 kcal/mol

Physical Properties
Molecular Weight: 356.829 g/mol	logS: -6.19015	SlogP: 3.95957	Reactive groups: 0

Topological Properties
Globularity: 0.0270083	Sterimol/B1: 3.10221	Sterimol/B2: 3.73432	Sterimol/B3: 4.93981
Sterimol/B4: 5.13397	Sterimol/L: 20.021

Surface and Volume Properties
Accessible surface: 623.616	Positive charged surface: 345.363	Negative charged surface: 273.969	Volume: 338.5
Hydrophobic surface: 506.468	Hydrophilic surface: 117.148

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

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Parent related molecule:

MMs03070418
PUBCHEM-ZINC03752751