MMsINC Database Search


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MMsINC code: MMs00879063

Type: Neutral
Formula: C₁₉H₁₈ClNO₃

SMILES:

Clc1ccccc1C1CC(=O)c2c([nH]c(C(OCC=C)=O)c2C)C1

InChI:

InChI=1/C19H18ClNO3/c1-3-8-24-19(23)18-11(2)17-15(21-18)9-12(10-16(17)22)13-6-4-5-7-14(13)20/h3-7,12,21H,1,8-10H2,2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8652 kcal/mol

Physical Properties
Molecular Weight: 343.81 g/mol	logS: -3.98129	SlogP: 4.23199	Reactive groups: 0

Topological Properties
Globularity: 0.0504799	Sterimol/B1: 2.12328	Sterimol/B2: 3.62352	Sterimol/B3: 4.95877
Sterimol/B4: 8.24794	Sterimol/L: 17.8097

Surface and Volume Properties
Accessible surface: 597.503	Positive charged surface: 323.171	Negative charged surface: 274.331	Volume: 319.125
Hydrophobic surface: 432.512	Hydrophilic surface: 164.991

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

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Ions/Tautomers related molecules: no related molecules available.