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FDA-ZINC04198849

 MMsINC code: MMs01727516
Type: Neutral
Formula: C20H27NO3
SMILES:   O1C23C1C(=O)C(CC2(C1C(C2CCC(O)C2(CC1)C)CC3)C)C#N
InChI:   InChI=1/C20H27NO3/c1-18-7-6-14-12(13(18)3-4-15(18)22)5-8-20-17(24-20)16(23)11(10-21)9-19(14,20)2/h11-15,17,22H,3-9H2,1-2H3/t11-,12+,13-,14+,15-,17-,18-,19+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.44 g/mol  logS: -3.56452  SlogP: 2.84008  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.212618  Sterimol/B1: 2.71477  Sterimol/B2: 4.00157  Sterimol/B3: 4.55541
  Sterimol/B4: 6.60358  Sterimol/L: 13.6838 
 
 Surface and Volume Properties
  Accessible surface: 510.737  Positive charged surface: 339.393  Negative charged surface: 171.344  Volume: 318.875
  Hydrophobic surface: 314.279  Hydrophilic surface: 196.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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.