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PUBCHEM-ZINC06875469

 MMsINC code: MMs03885211
Type: Neutral
Formula: C25H27NO3
SMILES:   O(CC)c1ccc(cc1)C(N1CCCCC1C(O)=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C25H27NO3/c1-2-29-22-14-12-19(13-15-22)24(26-16-6-5-9-23(26)25(27)28)21-11-10-18-7-3-4-8-20(18)17-21/h3-4,7-8,10-15,17,23-24H,2,5-6,9,16H2,1H3,(H,27,28)/t23-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.495 g/mol  logS: -6.02969  SlogP: 5.3625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147643  Sterimol/B1: 3.75359  Sterimol/B2: 4.0879  Sterimol/B3: 4.63729
  Sterimol/B4: 9.30648  Sterimol/L: 16.0459 
 
 Surface and Volume Properties
  Accessible surface: 654.335  Positive charged surface: 435.553  Negative charged surface: 210.993  Volume: 386.125
  Hydrophobic surface: 567.805  Hydrophilic surface: 86.53
 
 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.