MMsINC Database Search


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MMsINC code: MMs00879113

Type: Neutral
Formula: C₁₉H₁₈ClNO₃

SMILES:

Clc1ccc(cc1)C1CC(=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)9-13(10-16(17)22)12-4-6-14(20)7-5-12/h3-7,13,21H,1,8-10H2,2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3202 kcal/mol

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

Topological Properties
Globularity: 0.0459563	Sterimol/B1: 2.129	Sterimol/B2: 3.60193	Sterimol/B3: 3.82197
Sterimol/B4: 8.28674	Sterimol/L: 18.9411

Surface and Volume Properties
Accessible surface: 602.468	Positive charged surface: 325.066	Negative charged surface: 277.402	Volume: 321.375
Hydrophobic surface: 437.477	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.