MMsINC Database Search


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MMsINC code: MMs02104242

Type: Ionized
Formula: C₁₉H₁₈ClO₃-

SMILES:

Clc1ccc(cc1)C(=O)CC(C(=O)[O-])c1ccc(cc1)C(C)C

InChI:

InChI=1/C19H19ClO3/c1-12(2)13-3-5-14(6-4-13)17(19(22)23)11-18(21)15-7-9-16(20)10-8-15/h3-10,12,17H,11H2,1-2H3,(H,22,23)/p-1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8525 kcal/mol

Physical Properties
Molecular Weight: 329.803 g/mol	logS: -5.77058	SlogP: 3.5699	Reactive groups: 0

Topological Properties
Globularity: 0.0561906	Sterimol/B1: 2.84794	Sterimol/B2: 4.2955	Sterimol/B3: 4.57302
Sterimol/B4: 5.11504	Sterimol/L: 17.9587

Surface and Volume Properties
Accessible surface: 590.013	Positive charged surface: 291.738	Negative charged surface: 298.275	Volume: 316.625
Hydrophobic surface: 455.972	Hydrophilic surface: 134.041

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

search links for this molecule:

Parent related molecule:

MMs02104241
KEYORGANICS-ZINC01397645