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NCID-ZINC05063095

 MMsINC code: MMs02434873
Type: Neutral
Formula: C25H23NO3
SMILES:   OC1CC(N(C1)Cc1c2c(c3c(cc2)cccc3)c(c2c1cccc2)C)C(O)=O
InChI:   InChI=1/C25H23NO3/c1-15-18-7-4-5-9-20(18)22(14-26-13-17(27)12-23(26)25(28)29)21-11-10-16-6-2-3-8-19(16)24(15)21/h2-11,17,23,27H,12-14H2,1H3,(H,28,29)/t17-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.463 g/mol  logS: -7.5078  SlogP: 4.74082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107989  Sterimol/B1: 3.77635  Sterimol/B2: 4.30019  Sterimol/B3: 4.84717
  Sterimol/B4: 7.50526  Sterimol/L: 15.4099 
 
 Surface and Volume Properties
  Accessible surface: 610.622  Positive charged surface: 356.913  Negative charged surface: 229.574  Volume: 372.25
  Hydrophobic surface: 474.599  Hydrophilic surface: 136.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.