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IBS-ZINC03982474

 MMsINC code: MMs01872574
Type: Neutral
Formula: C23H33NO6
SMILES:   O1CC(=CC1=O)C1CCC2(O)C3C(CCC12C)C1(CCC(O)CC1(O)CC3)\C=N\O
InChI:   InChI=1/C23H33NO6/c1-20-6-3-17-18(23(20,28)9-5-16(20)14-10-19(26)30-12-14)4-8-22(27)11-15(25)2-7-21(17,22)13-24-29/h10,13,15-18,25,27-29H,2-9,11-12H2,1H3/b24-13+/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.518 g/mol  logS: -2.44613  SlogP: 2.1593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194963  Sterimol/B1: 4.08258  Sterimol/B2: 4.48357  Sterimol/B3: 4.49685
  Sterimol/B4: 5.8992  Sterimol/L: 16.6044 
 
 Surface and Volume Properties
  Accessible surface: 589.086  Positive charged surface: 403.317  Negative charged surface: 185.769  Volume: 385.5
  Hydrophobic surface: 335.457  Hydrophilic surface: 253.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.