NCID-ZINC05439462

MMsINC code: MMs02462861

• Type: Neutral
• Formula: C₂₉H₃₈O₇
• SMILES: O1C=C(C=CC1=O)C1C2(C3(OC3C1OC(=O)CC)C1C(CC2)C2(C(CC(OC(=O)C)CC2)CC1)C)C
• InChI: InChI=1/C29H38O7/c1-5-22(31)35-25-24(17-6-9-23(32)33-15-17)28(4)13-11-20-21(29(28)26(25)36-29)8-7-18-14-19(34-16(2)30)10-12-27(18,20)3/h6,9,15,18-21,24-26H,5,7-8,10-14H2,1-4H3/t18-,19-,20+,21-,24-,25+,26+,27-,28-,29+/m0/s1

Potential Energy
Epot(MMFF94)=203.253 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 498.616 g/mol
• logS: -6.38327
• SlogP: 4.6369
• Reactive groups: 1

Topological Properties

• Globularity: 0.0995943
• Sterimol/B1: 2.53342
• Sterimol/B2: 4.01278
• Sterimol/B3: 4.96646
• Sterimol/B4: 8.69234
• Sterimol/L: 21.2503

Surface and Volume Properties

• Accessible surface: 742.588
• Positive charged surface: 482.096
• Negative charged surface: 260.492
• Volume: 472.375
• Hydrophobic surface: 549.663
• Hydrophilic surface: 192.925

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

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