PUBCHEM-ZINC06409064

MMsINC code: MMs03712647

• Type: Neutral
• Formula: C₂₅H₃₆O₅
• SMILES: O(C(=O)C)C1CC2(O)CC=C3C4CCC(C(C(OC)=O)C)C4(CC=C3C2(CC1)C)C
• InChI: InChI=1/C25H36O5/c1-15(22(27)29-5)19-6-7-20-18-9-13-25(28)14-17(30-16(2)26)8-12-24(25,4)21(18)10-11-23(19,20)3/h9-10,15,17,19-20,28H,6-8,11-14H2,1-5H3/t15-,17-,19-,20-,23+,24+,25+/m0/s1

Potential Energy
Epot(MMFF94)=160.677 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 416.558 g/mol
• logS: -4.64412
• SlogP: 4.3412
• Reactive groups: 0

Topological Properties

• Globularity: 0.0804757
• Sterimol/B1: 2.34855
• Sterimol/B2: 3.2117
• Sterimol/B3: 5.27424
• Sterimol/B4: 5.96645
• Sterimol/L: 20.4012

Surface and Volume Properties

• Accessible surface: 660.161
• Positive charged surface: 476.553
• Negative charged surface: 183.607
• Volume: 410.625
• Hydrophobic surface: 502.19
• Hydrophilic surface: 157.971

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• 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: 0
• Oprea's lead like rule: 1