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NCID-ZINC05104813

 MMsINC code: MMs02441114
Type: Neutral
Formula: C17H26O2
SMILES:   O=C1CCC2C(=C1)C1(C(CC2)C(CCC1)(CO)C)C
InChI:   InChI=1/C17H26O2/c1-16(11-18)8-3-9-17(2)14-10-13(19)6-4-12(14)5-7-15(16)17/h10,12,15,18H,3-9,11H2,1-2H3/t12-,15-,16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.5462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.393 g/mol  logS: -4.03713  SlogP: 3.4907  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.377414  Sterimol/B1: 2.53848  Sterimol/B2: 3.6707  Sterimol/B3: 5.3477
  Sterimol/B4: 6.19892  Sterimol/L: 12.1215 
 
 Surface and Volume Properties
  Accessible surface: 449.159  Positive charged surface: 329.959  Negative charged surface: 119.2  Volume: 271
  Hydrophobic surface: 332.606  Hydrophilic surface: 116.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.