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NCID-ZINC05663906

 MMsINC code: MMs02484730
Type: Neutral
Formula: C23H29NO3
SMILES:   O=C1CC2C(CCCC2(c2c1cc(cc2)C(COC(=O)C)(C)C)C)(C#N)C
InChI:   InChI=1/C23H29NO3/c1-15(25)27-14-21(2,3)16-7-8-18-17(11-16)19(26)12-20-22(4,13-24)9-6-10-23(18,20)5/h7-8,11,20H,6,9-10,12,14H2,1-5H3/t20-,22-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.73 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.489 g/mol  logS: -5.10591  SlogP: 4.70138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0673417  Sterimol/B1: 3.64813  Sterimol/B2: 3.99728  Sterimol/B3: 4.22357
  Sterimol/B4: 6.18353  Sterimol/L: 17.8623 
 
 Surface and Volume Properties
  Accessible surface: 623.167  Positive charged surface: 376.077  Negative charged surface: 247.091  Volume: 371.625
  Hydrophobic surface: 420.496  Hydrophilic surface: 202.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.