MMsINC Database Search


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MMsINC code: MMs00287124

Type: Ionized
Formula: C₂₁H₂₂NO₈-

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)N\C(=C\c1ccc(OC)cc1OC)\C(=O)[O-]

InChI:

InChI=1/C21H23NO8/c1-26-14-7-6-12(16(11-14)27-2)8-15(21(24)25)22-20(23)13-9-17(28-3)19(30-5)18(10-13)29-4/h6-11H,1-5H3,(H,22,23)(H,24,25)/p-1/b15-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.358 kcal/mol

Physical Properties
Molecular Weight: 416.406 g/mol	logS: -4.37847	SlogP: 1.2504	Reactive groups: 0

Topological Properties
Globularity: 0.0322167	Sterimol/B1: 2.51965	Sterimol/B2: 4.33646	Sterimol/B3: 4.68354
Sterimol/B4: 6.94411	Sterimol/L: 20.6816

Surface and Volume Properties
Accessible surface: 708.725	Positive charged surface: 530.323	Negative charged surface: 178.402	Volume: 385.125
Hydrophobic surface: 569.179	Hydrophilic surface: 139.546

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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:

MMs00287123
ASINEX-ZINC03154380