MMsINC Database Search


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MMsINC code: MMs03801571

Type: Neutral
Formula: C₂₄H₁₅NO₆

SMILES:

O1C(c2c3c(cccc3c([N+](=O)[O-])cc2)C1=O)(c1ccc(O)cc1)c1ccc(O)
cc1

InChI:

InChI=1/C24H15NO6/c26-16-8-4-14(5-9-16)24(15-6-10-17(27)11-7-15)20-12-13-21(25(29)30)18-2-1-3-19(22(18)20)23(28)31-24/h1-13,26-27H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.179 kcal/mol

Physical Properties
Molecular Weight: 413.385 g/mol	logS: -7.36902	SlogP: 4.933	Reactive groups: 0

Topological Properties
Globularity: 0.337072	Sterimol/B1: 3.40357	Sterimol/B2: 5.57213	Sterimol/B3: 6.54389
Sterimol/B4: 6.62632	Sterimol/L: 13.9842

Surface and Volume Properties
Accessible surface: 602.836	Positive charged surface: 288.159	Negative charged surface: 306.469	Volume: 356.5
Hydrophobic surface: 384.927	Hydrophilic surface: 217.909

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.