PUBCHEM-ZINC04096154

MMsINC code: MMs03089757

• Type: Neutral
• Formula: C₁₉H₂₄O₇
• SMILES: O1C23C(C(C)(C(O)C(O)C2)C1=O)C(C12CC(=C)C(O)(C1)CCC23)C(O)=O
• InChI: InChI=1/C19H24O7/c1-8-5-17-7-18(8,25)4-3-10(17)19-6-9(20)13(21)16(2,15(24)26-19)12(19)11(17)14(22)23/h9-13,20-21,25H,1,3-7H2,2H3,(H,22,23)/t9-,10+,11+,12+,13-,16-,17-,18-,19+/m0/s1

Potential Energy
Epot(MMFF94)=117.214 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 364.394 g/mol
• logS: -1.14423
• SlogP: 0.2219
• Reactive groups: 0

Topological Properties

• Globularity: 0.195859
• Sterimol/B1: 3.52238
• Sterimol/B2: 3.86491
• Sterimol/B3: 4.93585
• Sterimol/B4: 6.30478
• Sterimol/L: 13.3315

Surface and Volume Properties

• Accessible surface: 518.369
• Positive charged surface: 323.648
• Negative charged surface: 194.721
• Volume: 315.625
• Hydrophobic surface: 243.335
• Hydrophilic surface: 275.034

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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