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NCID-ZINC05848977

 MMsINC code: MMs02507354
Type: Neutral
Formula: C15H18O7
SMILES:   O1C2CC3(C(C)C(=O)CC3(O)C3(COC3=O)C2C)C(O)C1=O
InChI:   InChI=1/C15H18O7/c1-6-8(16)3-15(20)13(6)4-9(22-11(18)10(13)17)7(2)14(15)5-21-12(14)19/h6-7,9-10,17,20H,3-5H2,1-2H3/t6-,7-,9-,10-,13+,14-,15+/m1/s1

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Potential Energy
Epot(MMFF94)=152.819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.302 g/mol  logS: -1.08136  SlogP: -0.8179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.36334  Sterimol/B1: 3.23861  Sterimol/B2: 4.35463  Sterimol/B3: 4.56931
  Sterimol/B4: 4.86612  Sterimol/L: 11.148 
 
 Surface and Volume Properties
  Accessible surface: 424.277  Positive charged surface: 242.889  Negative charged surface: 171.811  Volume: 256
  Hydrophobic surface: 182.779  Hydrophilic surface: 241.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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
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Ions/Tautomers related molecules: no related molecules available.