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PUBCHEM-ZINC06168040

 MMsINC code: MMs03576591
Type: Neutral
Formula: C25H27NO3
SMILES:   O(CC)c1ccccc1C(N1CC(CCC1)C(O)=O)c1c2c(ccc1)cccc2
InChI:   InChI=1/C25H27NO3/c1-2-29-23-15-6-5-13-22(23)24(26-16-8-11-19(17-26)25(27)28)21-14-7-10-18-9-3-4-12-20(18)21/h3-7,9-10,12-15,19,24H,2,8,11,16-17H2,1H3,(H,27,28)/t19-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.705 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: 0.359097  Sterimol/B1: 1.97425  Sterimol/B2: 3.96337  Sterimol/B3: 8.43249
  Sterimol/B4: 8.59168  Sterimol/L: 13.8128 
 
 Surface and Volume Properties
  Accessible surface: 633.016  Positive charged surface: 401.799  Negative charged surface: 224.253  Volume: 388.125
  Hydrophobic surface: 521.241  Hydrophilic surface: 111.775
 
 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.