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PUBCHEM-ZINC06351433

 MMsINC code: MMs03681471
Type: Neutral
Formula: C25H27NO3
SMILES:   O(CC)c1ccc(cc1)C(N1CC(CCC1)C(O)=O)c1c2c(ccc1)cccc2
InChI:   InChI=1/C25H27NO3/c1-2-29-21-14-12-19(13-15-21)24(26-16-6-9-20(17-26)25(27)28)23-11-5-8-18-7-3-4-10-22(18)23/h3-5,7-8,10-15,20,24H,2,6,9,16-17H2,1H3,(H,27,28)/t20-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.0153 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: 0.16901  Sterimol/B1: 4.42088  Sterimol/B2: 4.76867  Sterimol/B3: 4.87278
  Sterimol/B4: 8.87241  Sterimol/L: 16.9102 
 
 Surface and Volume Properties
  Accessible surface: 669.451  Positive charged surface: 427.831  Negative charged surface: 231.638  Volume: 393.25
  Hydrophobic surface: 547.101  Hydrophilic surface: 122.35
 
 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.