MMsINC Database Search


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MMsINC code: MMs00623380

Type: Ionized
Formula: C₂₀H₁₇ClNO₂-

SMILES:

Clc1c(cccc1-n1c(ccc1CCC(=O)[O-])-c1ccccc1)C

InChI:

InChI=1/C20H18ClNO2/c1-14-6-5-9-18(20(14)21)22-16(11-13-19(23)24)10-12-17(22)15-7-3-2-4-8-15/h2-10,12H,11,13H2,1H3,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8416 kcal/mol

Physical Properties
Molecular Weight: 338.814 g/mol	logS: -5.16207	SlogP: 3.78859	Reactive groups: 0

Topological Properties
Globularity: 0.18109	Sterimol/B1: 2.49057	Sterimol/B2: 2.91178	Sterimol/B3: 5.63771
Sterimol/B4: 9.0484	Sterimol/L: 14.7919

Surface and Volume Properties
Accessible surface: 555.118	Positive charged surface: 297.047	Negative charged surface: 258.07	Volume: 325.75
Hydrophobic surface: 466.006	Hydrophilic surface: 89.112

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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

search links for this molecule:

Parent related molecule:

MMs00623379
CHEMBRIDGE-ZINC00462290