PUBCHEM-ZINC06037904

MMsINC code: MMs03507980

• Type: Neutral
• Formula: C₁₅H₂₄O₇
• SMILES: O1CC(C)C(O)CC12OC1C(CCC(C1)C(O)=O)C2(O)CO
• InChI: InChI=1/C15H24O7/c1-8-6-21-15(5-11(8)17)14(20,7-16)10-3-2-9(13(18)19)4-12(10)22-15/h8-12,16-17,20H,2-7H2,1H3,(H,18,19)/t8-,9-,10+,11-,12-,14-,15+/m0/s1

Potential Energy
Epot(MMFF94)=103.066 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 316.35 g/mol
• logS: -0.80995
• SlogP: -0.2769
• Reactive groups: 0

Topological Properties

• Globularity: 0.27541
• Sterimol/B1: 3.48989
• Sterimol/B2: 3.87846
• Sterimol/B3: 4.26318
• Sterimol/B4: 6.05708
• Sterimol/L: 12.3978

Surface and Volume Properties

• Accessible surface: 479.994
• Positive charged surface: 363.717
• Negative charged surface: 116.277
• Volume: 279.125
• Hydrophobic surface: 276.961
• Hydrophilic surface: 203.033

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• 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