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NCID-ZINC04972302

 MMsINC code: MMs02421002
Type: Neutral
Formula: C15H18O5
SMILES:   O1C2C(CCC3COC4CC(=O)C2(C)C34O)C(=C)C1=O
InChI:   InChI=1/C15H18O5/c1-7-9-4-3-8-6-19-11-5-10(16)14(2,15(8,11)18)12(9)20-13(7)17/h8-9,11-12,18H,1,3-6H2,2H3/t8-,9-,11+,12+,14-,15-/m0/s1

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Potential Energy
Epot(MMFF94)=120.55 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.304 g/mol  logS: -1.44786  SlogP: 0.6032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.245604  Sterimol/B1: 2.17135  Sterimol/B2: 4.07293  Sterimol/B3: 5.01666
  Sterimol/B4: 5.70628  Sterimol/L: 11.0153 
 
 Surface and Volume Properties
  Accessible surface: 426.388  Positive charged surface: 264.801  Negative charged surface: 161.587  Volume: 247
  Hydrophobic surface: 245.586  Hydrophilic surface: 180.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.