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MMsINC code: MMs00999982

Type: Ionized
Formula: C₂₀H₁₈ClN₂O₄-

SMILES:

Clc1cc(NC(=O)Cc2c3c(n(CC)c2C(=O)[O-])cccc3)c(OC)cc1

InChI:

InChI=1/C20H19ClN2O4/c1-3-23-16-7-5-4-6-13(16)14(19(23)20(25)26)11-18(24)22-15-10-12(21)8-9-17(15)27-2/h4-10H,3,11H2,1-2H3,(H,22,24)(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2492 kcal/mol

Physical Properties
Molecular Weight: 385.827 g/mol	logS: -5.0949	SlogP: 3.13427	Reactive groups: 0

Topological Properties
Globularity: 0.0904024	Sterimol/B1: 2.35734	Sterimol/B2: 3.28019	Sterimol/B3: 4.20769
Sterimol/B4: 8.3829	Sterimol/L: 15.0757

Surface and Volume Properties
Accessible surface: 605.776	Positive charged surface: 335.41	Negative charged surface: 265.443	Volume: 351.25
Hydrophobic surface: 505.785	Hydrophilic surface: 99.991

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

search links for this molecule:

Parent related molecule:

MMs00999981
CHEMDIV-ZINC06720669