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NCID-ZINC05276123

 MMsINC code: MMs02450820
Type: Neutral
Formula: C21H32O3
SMILES:   OC1C2C(C3CCC(C(O)C)C3(C1)C)CCC1=CC(=O)CCC12C
InChI:   InChI=1/C21H32O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,12,15-19,22,24H,4-9,11H2,1-3H3/t12-,15-,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)=136.559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.484 g/mol  logS: -4.14985  SlogP: 3.4861  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.134964  Sterimol/B1: 3.78093  Sterimol/B2: 4.23534  Sterimol/B3: 4.40304
  Sterimol/B4: 5.06466  Sterimol/L: 14.8819 
 
 Surface and Volume Properties
  Accessible surface: 527.223  Positive charged surface: 373  Negative charged surface: 154.223  Volume: 337.125
  Hydrophobic surface: 366.489  Hydrophilic surface: 160.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.