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IBS-ZINC00001263

 MMsINC code: MMs01728240
Type: Neutral
Formula: C21H30O3
SMILES:   O=C1CCC2(C3C(C4CCC(C(=O)CO)C4(CC3)C)CCC2=C1)C
InChI:   InChI=1/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11,15-18,22H,3-10,12H2,1-2H3/t15-,16+,17-,18+,20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.468 g/mol  logS: -5.8057  SlogP: 3.6959  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.163401  Sterimol/B1: 2.24456  Sterimol/B2: 4.16451  Sterimol/B3: 4.28254
  Sterimol/B4: 6.04681  Sterimol/L: 15.822 
 
 Surface and Volume Properties
  Accessible surface: 531.473  Positive charged surface: 367.68  Negative charged surface: 163.793  Volume: 330.875
  Hydrophobic surface: 385.046  Hydrophilic surface: 146.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.