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MMsINC code: MMs00967590

Type: Neutral
Formula: C₂₀H₁₇ClN₂O₃

SMILES:

Clc1cc2c([nH]c(C(O)=O)c2CC(=O)N(CC=C)c2ccccc2)cc1

InChI:

InChI=1/C20H17ClN2O3/c1-2-10-23(14-6-4-3-5-7-14)18(24)12-16-15-11-13(21)8-9-17(15)22-19(16)20(25)26/h2-9,11,22H,1,10,12H2,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0479 kcal/mol

Physical Properties
Molecular Weight: 368.82 g/mol	logS: -4.95309	SlogP: 4.28117	Reactive groups: 0

Topological Properties
Globularity: 0.228917	Sterimol/B1: 2.14535	Sterimol/B2: 2.74033	Sterimol/B3: 6.95395
Sterimol/B4: 8.71997	Sterimol/L: 14.4691

Surface and Volume Properties
Accessible surface: 602.897	Positive charged surface: 308.879	Negative charged surface: 290.787	Volume: 342.5
Hydrophobic surface: 437.821	Hydrophilic surface: 165.076

Pharmacophoric Properties
Hydrogen bond donors: 3	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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Ions/Tautomers related molecules

MMs00967591
CHEMDIV-ZINC04920563