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PUBCHEM-ZINC03760140

 MMsINC code: MMs03073098
Type: Neutral
Formula: C25H27NO3
SMILES:   O(CC)c1ccc(cc1)C(N1CC(CCC1)C(O)=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C25H27NO3/c1-2-29-23-13-11-19(12-14-23)24(26-15-5-8-22(17-26)25(27)28)21-10-9-18-6-3-4-7-20(18)16-21/h3-4,6-7,9-14,16,22,24H,2,5,8,15,17H2,1H3,(H,27,28)/t22-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.4898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.495 g/mol  logS: -5.5844  SlogP: 5.22  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142342  Sterimol/B1: 3.56215  Sterimol/B2: 5.06359  Sterimol/B3: 6.16033
  Sterimol/B4: 7.59155  Sterimol/L: 15.8376 
 
 Surface and Volume Properties
  Accessible surface: 686.291  Positive charged surface: 438.486  Negative charged surface: 237.179  Volume: 391.375
  Hydrophobic surface: 563.906  Hydrophilic surface: 122.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.