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NCID-ZINC04972741

 MMsINC code: MMs02421501
Type: Neutral
Formula: C19H24O2
SMILES:   O=C1CCC2C3C(CCC12C)C1(C(=CC3=O)C=CCC1)C
InChI:   InChI=1/C19H24O2/c1-18-9-4-3-5-12(18)11-15(20)17-13-6-7-16(21)19(13,2)10-8-14(17)18/h3,5,11,13-14,17H,4,6-10H2,1-2H3/t13-,14-,17+,18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.3921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.399 g/mol  logS: -3.83364  SlogP: 3.8634  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.25018  Sterimol/B1: 2.76444  Sterimol/B2: 3.16188  Sterimol/B3: 5.15792
  Sterimol/B4: 5.56806  Sterimol/L: 12.8283 
 
 Surface and Volume Properties
  Accessible surface: 461.317  Positive charged surface: 292.713  Negative charged surface: 168.605  Volume: 285.875
  Hydrophobic surface: 349.411  Hydrophilic surface: 111.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.