MMsINC Database Search


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MMsINC code: MMs00795453

Type: Neutral
Formula: C₂₄H₁₉NO₅

SMILES:

O(c1c2c(C(=O)c3c(cccc3)C2=O)c([N+](=O)[O-])cc1)c1ccc(cc1)C(C
)(C)C

InChI:

InChI=1/C24H19NO5/c1-24(2,3)14-8-10-15(11-9-14)30-19-13-12-18(25(28)29)20-21(19)23(27)17-7-5-4-6-16(17)22(20)26/h4-13H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.106 kcal/mol

Physical Properties
Molecular Weight: 401.418 g/mol	logS: -8.47752	SlogP: 5.46	Reactive groups: 0

Topological Properties
Globularity: 0.119932	Sterimol/B1: 3.95385	Sterimol/B2: 4.76675	Sterimol/B3: 4.78805
Sterimol/B4: 7.66475	Sterimol/L: 15.1941

Surface and Volume Properties
Accessible surface: 632.84	Positive charged surface: 335.977	Negative charged surface: 296.863	Volume: 369.875
Hydrophobic surface: 463.49	Hydrophilic surface: 169.35

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.