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MMsINC code: MMs00789885

Type: Ionized
Formula: C₂₀H₂₀NO₇-

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)N\C(=C\c1ccccc1OC)\C(=O)[O-]

InChI:

InChI=1/C20H21NO7/c1-25-15-8-6-5-7-12(15)9-14(20(23)24)21-19(22)13-10-16(26-2)18(28-4)17(11-13)27-3/h5-11H,1-4H3,(H,21,22)(H,23,24)/p-1/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.73 kcal/mol

Physical Properties
Molecular Weight: 386.38 g/mol	logS: -4.32809	SlogP: 1.2418	Reactive groups: 0

Topological Properties
Globularity: 0.0568982	Sterimol/B1: 2.51288	Sterimol/B2: 4.13688	Sterimol/B3: 4.96515
Sterimol/B4: 7.03372	Sterimol/L: 18.0571

Surface and Volume Properties
Accessible surface: 661.691	Positive charged surface: 469.192	Negative charged surface: 192.499	Volume: 359.25
Hydrophobic surface: 532.959	Hydrophilic surface: 128.732

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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:

MMs00789884
CHEMBRIDGE-ZINC04812045