MMsINC Database Search


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MMsINC code: MMs03070702

Type: Neutral
Formula: C₂₀H₂₀ClNO₄

SMILES:

Clc1ccc2c([nH]c(-c3cc(OC)c(OCC)cc3)c2CC(O)=O)c1C

InChI:

InChI=1/C20H20ClNO4/c1-4-26-16-8-5-12(9-17(16)25-3)20-14(10-18(23)24)13-6-7-15(21)11(2)19(13)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)=88.4537 kcal/mol

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

Topological Properties
Globularity: 0.0916909	Sterimol/B1: 2.68024	Sterimol/B2: 5.10365	Sterimol/B3: 5.52635
Sterimol/B4: 5.60913	Sterimol/L: 18.0627

Surface and Volume Properties
Accessible surface: 632.527	Positive charged surface: 389.691	Negative charged surface: 239.115	Volume: 343.75
Hydrophobic surface: 494.235	Hydrophilic surface: 138.292

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

MMs03070703
PUBCHEM-ZINC03755134