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NCID-ZINC00000948

 MMsINC code: MMs02212653
Type: Neutral
Formula: C19H30O2
SMILES:   OC1CC2CCC3C4CCC(=O)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14-,15+,16-,18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.447 g/mol  logS: -4.54661  SlogP: 3.9591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173854  Sterimol/B1: 1.97472  Sterimol/B2: 4.08751  Sterimol/B3: 4.71986
  Sterimol/B4: 5.75706  Sterimol/L: 13.4943 
 
 Surface and Volume Properties
  Accessible surface: 484.499  Positive charged surface: 356.978  Negative charged surface: 127.52  Volume: 302.875
  Hydrophobic surface: 375.168  Hydrophilic surface: 109.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.