MMsINC Database Search


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MMsINC code: MMs01241520

Type: Ionized
Formula: C₁₉H₁₆NO₆-

SMILES:

O1C(Nc2cc(ccc2)\C=C\C(=O)[O-])c2c(c(OC)c(OC)cc2)C1=O

InChI:

InChI=1/C19H17NO6/c1-24-14-8-7-13-16(17(14)25-2)19(23)26-18(13)20-12-5-3-4-11(10-12)6-9-15(21)22/h3-10,18,20H,1-2H3,(H,21,22)/p-1/b9-6+/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1522 kcal/mol

Physical Properties
Molecular Weight: 354.338 g/mol	logS: -4.19697	SlogP: 1.8435	Reactive groups: 0

Topological Properties
Globularity: 0.120926	Sterimol/B1: 2.30069	Sterimol/B2: 3.94586	Sterimol/B3: 5.64997
Sterimol/B4: 7.1061	Sterimol/L: 17.2261

Surface and Volume Properties
Accessible surface: 610.67	Positive charged surface: 369.876	Negative charged surface: 240.794	Volume: 323.625
Hydrophobic surface: 411.461	Hydrophilic surface: 199.209

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs01241519
ENAMINE-ZINC01469165