MMsINC Database Search


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MMsINC code: MMs00676332

Type: Ionized
Formula: C₁₉H₁₈NO₆-

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)\C=C\Nc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C19H19NO6/c1-24-16-10-13(11-17(25-2)18(16)26-3)15(21)8-9-20-14-6-4-12(5-7-14)19(22)23/h4-11,20H,1-3H3,(H,22,23)/p-1/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.385 kcal/mol

Physical Properties
Molecular Weight: 356.354 g/mol	logS: -3.93415	SlogP: 1.8844	Reactive groups: 1

Topological Properties
Globularity: 0.0242333	Sterimol/B1: 2.03333	Sterimol/B2: 3.06781	Sterimol/B3: 3.51993
Sterimol/B4: 9.31562	Sterimol/L: 20.0288

Surface and Volume Properties
Accessible surface: 643.066	Positive charged surface: 408.159	Negative charged surface: 234.906	Volume: 334.625
Hydrophobic surface: 482.151	Hydrophilic surface: 160.915

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs00676329
CHEMBRIDGE-ZINC01162226