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PUBCHEM-ZINC06415904

 MMsINC code: MMs03716975
Type: Neutral
Formula: C21H25NO3
SMILES:   Oc1cc2CCC3C4CC(=O)N(CC=C)C(=O)C4(CCC3c2cc1)C
InChI:   InChI=1/C21H25NO3/c1-3-10-22-19(24)12-18-17-6-4-13-11-14(23)5-7-15(13)16(17)8-9-21(18,2)20(22)25/h3,5,7,11,16-18,23H,1,4,6,8-10,12H2,2H3/t16-,17-,18-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.7169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.435 g/mol  logS: -4.52958  SlogP: 3.39937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0970724  Sterimol/B1: 2.11716  Sterimol/B2: 3.16526  Sterimol/B3: 5.65722
  Sterimol/B4: 6.01379  Sterimol/L: 17.3362 
 
 Surface and Volume Properties
  Accessible surface: 559.094  Positive charged surface: 356.245  Negative charged surface: 202.849  Volume: 331.375
  Hydrophobic surface: 385.888  Hydrophilic surface: 173.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.