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MMsINC code: MMs01191887

Type: Tautomer
Formula: C₁₉H₁₆ClNO₃

SMILES:

Clc1cc(ccc1)Cn1c2c(cc1C(O)=O)c(OCC=C)ccc2

InChI:

InChI=1/C19H16ClNO3/c1-2-9-24-18-8-4-7-16-15(18)11-17(19(22)23)21(16)12-13-5-3-6-14(20)10-13/h2-8,10-11H,1,9,12H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8175 kcal/mol

Physical Properties
Molecular Weight: 341.794 g/mol	logS: -4.73991	SlogP: 4.8724	Reactive groups: 0

Topological Properties
Globularity: 0.10804	Sterimol/B1: 2.65504	Sterimol/B2: 5.2746	Sterimol/B3: 5.49794
Sterimol/B4: 6.1237	Sterimol/L: 15.5748

Surface and Volume Properties
Accessible surface: 581.199	Positive charged surface: 285.785	Negative charged surface: 290.774	Volume: 318
Hydrophobic surface: 421.999	Hydrophilic surface: 159.2

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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:

MMs01191886
COMGENEX-ZINC06712470