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NCID-ZINC04887383

 MMsINC code: MMs02412746
Type: Neutral
Formula: C21H30O5
SMILES:   o1cc(cc1)CCC1(O)C2(C(C(CCC2)(C(OC)=O)C)C(=O)CC1C)C
InChI:   InChI=1/C21H30O5/c1-14-12-16(22)17-19(2,18(23)25-4)8-5-9-20(17,3)21(14,24)10-6-15-7-11-26-13-15/h7,11,13-14,17,24H,5-6,8-10,12H2,1-4H3/t14-,17-,19+,20+,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.466 g/mol  logS: -3.25204  SlogP: 3.53787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172625  Sterimol/B1: 2.45516  Sterimol/B2: 4.18357  Sterimol/B3: 4.75932
  Sterimol/B4: 7.63263  Sterimol/L: 14.904 
 
 Surface and Volume Properties
  Accessible surface: 566.301  Positive charged surface: 369.272  Negative charged surface: 197.029  Volume: 354.375
  Hydrophobic surface: 454.967  Hydrophilic surface: 111.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.