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NCID-ZINC01638985

 MMsINC code: MMs02281335
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.316 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: 0.186534  Sterimol/B1: 2.48427  Sterimol/B2: 3.87857  Sterimol/B3: 4.67959
  Sterimol/B4: 7.02666  Sterimol/L: 14.9761 
 
 Surface and Volume Properties
  Accessible surface: 540.405  Positive charged surface: 345.963  Negative charged surface: 194.441  Volume: 326.875
  Hydrophobic surface: 383.103  Hydrophilic surface: 157.302
 
 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.