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MMsINC code: MMs00827703

Type: Ionized
Formula: C₁₉H₁₈NO₇-

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)N\C(=C\c1ccc(O)cc1)\C(=O)[O-]

InChI:

InChI=1/C19H19NO7/c1-25-15-9-12(10-16(26-2)17(15)27-3)18(22)20-14(19(23)24)8-11-4-6-13(21)7-5-11/h4-10,21H,1-3H3,(H,20,22)(H,23,24)/p-1/b14-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.034 kcal/mol

Physical Properties
Molecular Weight: 372.353 g/mol	logS: -3.91576	SlogP: 0.9388	Reactive groups: 0

Topological Properties
Globularity: 0.145171	Sterimol/B1: 2.92295	Sterimol/B2: 4.48835	Sterimol/B3: 6.17863
Sterimol/B4: 7.69129	Sterimol/L: 14.1298

Surface and Volume Properties
Accessible surface: 630.817	Positive charged surface: 415.317	Negative charged surface: 215.5	Volume: 339
Hydrophobic surface: 450.712	Hydrophilic surface: 180.105

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00827702
CHEMBRIDGE-ZINC05019795