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PUBCHEM-ZINC05635549

MMsINC code: MMs03331184

Type: Tautomer
Formula: C₂₀H₁₇ClN₂O₃

SMILES:

Clc1ccc(cc1)C(=O)\C=C/NC(Cc1c2c([nH]c1)cccc2)C(O)=O

InChI:

InChI=1/C20H17ClN2O3/c21-15-7-5-13(6-8-15)19(24)9-10-22-18(20(25)26)11-14-12-23-17-4-2-1-3-16(14)17/h1-10,12,18,22-23H,11H2,(H,25,26)/b10-9-/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.973 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 368.82 g/mol	logS: -4.5787	SlogP: 3.80317	Reactive groups: 1

Topological Properties
Globularity: 0.117804	Sterimol/B1: 2.64366	Sterimol/B2: 3.47875	Sterimol/B3: 4.51855
Sterimol/B4: 8.94743	Sterimol/L: 16.1676

Surface and Volume Properties
Accessible surface: 593.021	Positive charged surface: 297.395	Negative charged surface: 293.371	Volume: 337.75
Hydrophobic surface: 447.278	Hydrophilic surface: 145.743

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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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Parent related molecule:

MMs03331183
PUBCHEM-ZINC05635549