PUBCHEM-ZINC06021094

MMsINC code: MMs03496321

• Type: Neutral
• Formula: C₂₃H₃₂O₇
• SMILES: O1CC12C1OC3C=C(CCC3(C)C2(C)C(OC(=O)\C=C\C=C\C(O)C(O)C)C1)CO
• InChI: InChI=1/C23H32O7/c1-14(25)16(26)6-4-5-7-20(27)30-18-11-19-23(13-28-23)22(18,3)21(2)9-8-15(12-24)10-17(21)29-19/h4-7,10,14,16-19,24-26H,8-9,11-13H2,1-3H3/b6-4+,7-5+/t14-,16+,17+,18+,19+,21+,22+,23-/m0/s1

Potential Energy
Epot(MMFF94)=150.8 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 420.502 g/mol
• logS: -2.96765
• SlogP: 1.4175
• Reactive groups: 1

Topological Properties

• Globularity: 0.0612009
• Sterimol/B1: 3.08971
• Sterimol/B2: 4.8585
• Sterimol/B3: 4.90209
• Sterimol/B4: 6.05827
• Sterimol/L: 20.3013

Surface and Volume Properties

• Accessible surface: 689.266
• Positive charged surface: 447.869
• Negative charged surface: 241.397
• Volume: 400.625
• Hydrophobic surface: 423.974
• Hydrophilic surface: 265.292

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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