NCID-ZINC06040344

MMsINC code: MMs02518615

• Type: Neutral
• Formula: C₃₁H₄₆O₅
• SMILES: OC1CC2(C=3C(=CCC2(C)C1C(CCC(C(C)C)=C)C(O)=O)C(CCC(O)=O)(C)C(CC=3)C(C)=C)C
• InChI: InChI=1/C31H46O5/c1-18(2)20(5)9-10-21(28(35)36)27-25(32)17-31(8)24-12-11-22(19(3)4)29(6,15-14-26(33)34)23(24)13-16-30(27,31)7/h12-13,18,21-22,25,27,32H,3,5,9-11,14-17H2,1-2,4,6-8H3,(H,33,34)(H,35,36)/t21-,22+,25-,27+,29+,30-,31+/m1/s1

Potential Energy
Epot(MMFF94)=206.805 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 498.704 g/mol
• logS: -7.219
• SlogP: 6.7966
• Reactive groups: 0

Topological Properties

• Globularity: 0.143381
• Sterimol/B1: 3.81386
• Sterimol/B2: 4.55355
• Sterimol/B3: 5.90135
• Sterimol/B4: 7.2888
• Sterimol/L: 17.9195

Surface and Volume Properties

• Accessible surface: 736.701
• Positive charged surface: 486.737
• Negative charged surface: 249.964
• Volume: 505.875
• Hydrophobic surface: 428.759
• Hydrophilic surface: 307.942

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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