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MMsINC code: MMs02824277

Type: Ionized
Formula: C₂₀H₁₇ClNO₄-

SMILES:

Clc1ccc(cc1)C(=O)Cn1c2c(cc(OC)cc2)c(CC(=O)[O-])c1C

InChI:

InChI=1/C20H18ClNO4/c1-12-16(10-20(24)25)17-9-15(26-2)7-8-18(17)22(12)11-19(23)13-3-5-14(21)6-4-13/h3-9H,10-11H2,1-2H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3721 kcal/mol

Physical Properties
Molecular Weight: 370.812 g/mol	logS: -5.05742	SlogP: 3.05339	Reactive groups: 0

Topological Properties
Globularity: 0.0692096	Sterimol/B1: 3.29164	Sterimol/B2: 3.75863	Sterimol/B3: 3.79569
Sterimol/B4: 8.63078	Sterimol/L: 17.5996

Surface and Volume Properties
Accessible surface: 615.988	Positive charged surface: 312.104	Negative charged surface: 298.418	Volume: 339.625
Hydrophobic surface: 500.506	Hydrophilic surface: 115.482

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs02824276
PUBCHEM-ZINC01846756