PUBCHEM-ZINC03927332

MMsINC code: MMs03084737

• Type: Neutral
• Formula: C₂₃H₃₈O₇
• SMILES: O(C(=O)C(CC)C)C1C2C(CC(O)C1)C=CC(C)C2CCC(O)CC(O)CC(O)=O
• InChI: InChI=1/C23H38O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,13-20,22,24-26H,4,7-12H2,1-3H3,(H,27,28)/t13-,14-,15-,16+,17+,18+,19-,20-,22-/m0/s1

Potential Energy
Epot(MMFF94)=75.4004 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 426.55 g/mol
• logS: -2.62705
• SlogP: 2.5203
• Reactive groups: 0

Topological Properties

• Globularity: 0.0912942
• Sterimol/B1: 2.37554
• Sterimol/B2: 3.0932
• Sterimol/B3: 4.78199
• Sterimol/B4: 11.9893
• Sterimol/L: 18.3027

Surface and Volume Properties

• Accessible surface: 716.454
• Positive charged surface: 501.516
• Negative charged surface: 214.938
• Volume: 422.75
• Hydrophobic surface: 416.46
• Hydrophilic surface: 299.994

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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