MMsINC Database Search


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MMsINC code: MMs01566217

Type: Neutral
Formula: C₂₁H₂₄N₂O₇

SMILES:

O(C)c1cc(NC(=O)COC(=O)c2ccc(OCCCC)cc2)c(cc1[N+](=O)[O-])C

InChI:

InChI=1/C21H24N2O7/c1-4-5-10-29-16-8-6-15(7-9-16)21(25)30-13-20(24)22-17-12-19(28-3)18(23(26)27)11-14(17)2/h6-9,11-12H,4-5,10,13H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.164 kcal/mol

Physical Properties
Molecular Weight: 416.43 g/mol	logS: -5.8587	SlogP: 3.88622	Reactive groups: 0

Topological Properties
Globularity: 0.01576	Sterimol/B1: 2.73428	Sterimol/B2: 3.6897	Sterimol/B3: 3.95414
Sterimol/B4: 7.99756	Sterimol/L: 22.0323

Surface and Volume Properties
Accessible surface: 728.934	Positive charged surface: 467.059	Negative charged surface: 261.875	Volume: 384.5
Hydrophobic surface: 551.361	Hydrophilic surface: 177.573

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.