PUBCHEM-ZINC06761576

MMsINC code: MMs03854909

• Type: Neutral
• Formula: C₂₀H₂₅NO₆
• SMILES: O(C(=O)C)c1cc2CCC3C4CCC(O)C4(CC(O[N+](=O)[O-])C3c2cc1)C
• InChI: InChI=1/C20H25NO6/c1-11(22)26-13-4-6-14-12(9-13)3-5-15-16-7-8-18(23)20(16,2)10-17(19(14)15)27-21(24)25/h4,6,9,15-19,23H,3,5,7-8,10H2,1-2H3/t15-,16+,17+,18-,19+,20+/m0/s1

Potential Energy
Epot(MMFF94)=139.79 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 375.421 g/mol
• logS: -4.68523
• SlogP: 3.01567
• Reactive groups: 1

Topological Properties

• Globularity: 0.0749942
• Sterimol/B1: 3.02119
• Sterimol/B2: 4.1172
• Sterimol/B3: 4.16935
• Sterimol/B4: 7.08517
• Sterimol/L: 16.1609

Surface and Volume Properties

• Accessible surface: 587.141
• Positive charged surface: 346.551
• Negative charged surface: 240.59
• Volume: 341.75
• Hydrophobic surface: 404.616
• Hydrophilic surface: 182.525

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1