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NCID-ZINC05699453

 MMsINC code: MMs02486229
Type: Neutral
Formula: C25H38O4
SMILES:   O1CCOC1(C)C1=CCC2C3C(CCC12C)C1(C(CC(OC(=O)C)CC1)CC3)C
InChI:   InChI=1/C25H38O4/c1-16(26)29-18-9-11-23(2)17(15-18)5-6-19-20-7-8-22(25(4)27-13-14-28-25)24(20,3)12-10-21(19)23/h8,17-21H,5-7,9-15H2,1-4H3/t17-,18+,19+,20-,21+,23+,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.575 g/mol  logS: -7.21806  SlogP: 5.2601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122704  Sterimol/B1: 3.26399  Sterimol/B2: 3.5531  Sterimol/B3: 5.14164
  Sterimol/B4: 6.51929  Sterimol/L: 17.4739 
 
 Surface and Volume Properties
  Accessible surface: 621.17  Positive charged surface: 456.528  Negative charged surface: 164.642  Volume: 408.625
  Hydrophobic surface: 515.659  Hydrophilic surface: 105.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.