MMsINC Database Search


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MMsINC code: MMs01537931

Type: Neutral
Formula: C₂₄H₁₉NO₆

SMILES:

O(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(cc1C(=O)\C=C\c1ccccc1OC)
C

InChI:

InChI=1/C24H19NO6/c1-16-7-14-23(31-24(27)18-8-11-19(12-9-18)25(28)29)20(15-16)21(26)13-10-17-5-3-4-6-22(17)30-2/h3-15H,1-2H3/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.957 kcal/mol

Physical Properties
Molecular Weight: 417.417 g/mol	logS: -7.3921	SlogP: 5.02712	Reactive groups: 1

Topological Properties
Globularity: 0.0451293	Sterimol/B1: 2.37195	Sterimol/B2: 3.67595	Sterimol/B3: 3.76691
Sterimol/B4: 12.5644	Sterimol/L: 17.362

Surface and Volume Properties
Accessible surface: 705.981	Positive charged surface: 368.037	Negative charged surface: 337.944	Volume: 385.5
Hydrophobic surface: 576.332	Hydrophilic surface: 129.649

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.