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PUBCHEM-ZINC06158868

 MMsINC code: MMs03569954
Type: Neutral
Formula: C21H32O3
SMILES:   O(C(=O)C)C1CCC2C3C(CCC12C)C1(C(=CC(O)CC1)CC3)C
InChI:   InChI=1/C21H32O3/c1-13(22)24-19-7-6-17-16-5-4-14-12-15(23)8-10-20(14,2)18(16)9-11-21(17,19)3/h12,15-19,23H,4-11H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.484 g/mol  logS: -4.8681  SlogP: 4.2418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133071  Sterimol/B1: 2.511  Sterimol/B2: 3.19131  Sterimol/B3: 5.18049
  Sterimol/B4: 5.90376  Sterimol/L: 16.3267 
 
 Surface and Volume Properties
  Accessible surface: 556.415  Positive charged surface: 398.418  Negative charged surface: 157.996  Volume: 340.375
  Hydrophobic surface: 430.703  Hydrophilic surface: 125.712
 
 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.