PUBCHEM-ZINC06202641

MMsINC code: MMs03610230

• 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)=130.407 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: 0.215759
• Sterimol/B1: 3.81309
• Sterimol/B2: 4.03754
• Sterimol/B3: 4.77616
• Sterimol/B4: 6.58984
• Sterimol/L: 12.6263

Surface and Volume Properties

• Accessible surface: 514.325
• Positive charged surface: 322.307
• Negative charged surface: 192.019
• Volume: 319
• Hydrophobic surface: 236.697
• Hydrophilic surface: 277.628

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