MMsINC Database Search


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MMsINC code: MMs01591698

Type: Neutral
Formula: C₁₉H₁₉NO₇

SMILES:

O(C)c1cc(\C=C\C(=O)c2cc(OC)c(OC)cc2)c([N+](=O)[O-])cc1OC

InChI:

InChI=1/C19H19NO7/c1-24-16-8-6-13(10-17(16)25-2)15(21)7-5-12-9-18(26-3)19(27-4)11-14(12)20(22)23/h5-11H,1-4H3/b7-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.361 kcal/mol

Physical Properties
Molecular Weight: 373.361 g/mol	logS: -4.95526	SlogP: 3.5253	Reactive groups: 1

Topological Properties
Globularity: 0.0124672	Sterimol/B1: 2.40219	Sterimol/B2: 2.89583	Sterimol/B3: 3.42107
Sterimol/B4: 8.44663	Sterimol/L: 18.221

Surface and Volume Properties
Accessible surface: 638.257	Positive charged surface: 429.888	Negative charged surface: 208.369	Volume: 337
Hydrophobic surface: 495.161	Hydrophilic surface: 143.096

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.