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NCID-ZINC05031641

 MMsINC code: MMs02430984
Type: Neutral
Formula: C25H38O4
SMILES:   O(C(=O)C)C1CC2=CCC3C4CCC(C(OC(=O)C)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C25H38O4/c1-15(28-16(2)26)21-8-9-22-20-7-6-18-14-19(29-17(3)27)10-12-24(18,4)23(20)11-13-25(21,22)5/h6,15,19-23H,7-14H2,1-5H3/t15-,19-,20+,21+,22-,23+,24-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.575 g/mol  logS: -6.51021  SlogP: 5.4487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121037  Sterimol/B1: 3.02984  Sterimol/B2: 4.15988  Sterimol/B3: 5.56003
  Sterimol/B4: 5.64956  Sterimol/L: 17.8877 
 
 Surface and Volume Properties
  Accessible surface: 646.96  Positive charged surface: 451.41  Negative charged surface: 195.551  Volume: 409.25
  Hydrophobic surface: 530.545  Hydrophilic surface: 116.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.