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MMsINC code: MMs03068343

Type: Neutral
Formula: C₂₀H₂₀ClNO₄

SMILES:

Clc1c2c([nH]c(-c3cc(OC)c(OCC)cc3)c2CC(O)=O)c(cc1)C

InChI:

InChI=1/C20H20ClNO4/c1-4-26-15-8-6-12(9-16(15)25-3)20-13(10-17(23)24)18-14(21)7-5-11(2)19(18)22-20/h5-9,22H,4,10H2,1-3H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9259 kcal/mol

Physical Properties
Molecular Weight: 373.836 g/mol	logS: -5.42356	SlogP: 4.83109	Reactive groups: 0

Topological Properties
Globularity: 0.0927212	Sterimol/B1: 2.68403	Sterimol/B2: 5.08601	Sterimol/B3: 5.45393
Sterimol/B4: 5.64759	Sterimol/L: 16.8984

Surface and Volume Properties
Accessible surface: 627.613	Positive charged surface: 389.084	Negative charged surface: 234.122	Volume: 345.25
Hydrophobic surface: 493.76	Hydrophilic surface: 133.853

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs03068344
PUBCHEM-ZINC03746267