CHEMSTAR-ZINC02608075

MMsINC code: MMs01081745

• Type: Tautomer
• Formula: C₂₃H₂₇NO₇
• SMILES: OC=1CC(CC(=O)C=1C(C=1C(=O)CC(CC=1O)(C)C)c1cc([N+](=O)[O-])ccc1O)(C)C
• InChI: InChI=1/C23H27NO7/c1-22(2)8-15(26)20(16(27)9-22)19(13-7-12(24(30)31)5-6-14(13)25)21-17(28)10-23(3,4)11-18(21)29/h5-7,19,25-26,28H,8-11H2,1-4H3

Potential Energy
Epot(MMFF94)=213.797 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 429.469 g/mol
• logS: -5.05421
• SlogP: 4.7864
• Reactive groups: 1

Topological Properties

• Globularity: 0.311297
• Sterimol/B1: 3.85889
• Sterimol/B2: 5.40838
• Sterimol/B3: 5.68463
• Sterimol/B4: 7.46271
• Sterimol/L: 12.761

Surface and Volume Properties

• Accessible surface: 599.796
• Positive charged surface: 347.2
• Negative charged surface: 252.595
• Volume: 380
• Hydrophobic surface: 379.093
• Hydrophilic surface: 220.703

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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