PUBCHEM-ZINC03875011

MMsINC code: MMs03082733

• Type: Neutral
• Formula: C₃₀H₄₂O₇
• SMILES: O1c2c(C(=O)C(C)=C1CCC(C(OC)C(C(OC)\C=C/C=C\C(=C\C)\C)C)C)c(OC)cc(OC)c2O
• InChI: InChI=1/C30H42O7/c1-10-18(2)13-11-12-14-22(33-6)21(5)29(36-9)19(3)15-16-23-20(4)27(31)26-24(34-7)17-25(35-8)28(32)30(26)37-23/h10-14,17,19,21-22,29,32H,15-16H2,1-9H3/b13-11-,14-12-,18-10+/t19-,21+,22-,29+/m0/s1

Potential Energy
Epot(MMFF94)=185.744 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 514.659 g/mol
• logS: -7.13487
• SlogP: 6.4195
• Reactive groups: 1

Topological Properties

• Globularity: 0.0899736
• Sterimol/B1: 3.49456
• Sterimol/B2: 4.99127
• Sterimol/B3: 5.01222
• Sterimol/B4: 8.02036
• Sterimol/L: 22.5514

Surface and Volume Properties

• Accessible surface: 869.178
• Positive charged surface: 653.784
• Negative charged surface: 215.394
• Volume: 523.875
• Hydrophobic surface: 721.023
• Hydrophilic surface: 148.155

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0