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PUBCHEM-ZINC06657310

 MMsINC code: MMs03837051
Type: Neutral
Formula: C25H27NO3
SMILES:   O(CC)c1ccccc1C(N1CCCCC1C(O)=O)c1c2c(ccc1)cccc2
InChI:   InChI=1/C25H27NO3/c1-2-29-23-16-6-5-13-21(23)24(26-17-8-7-15-22(26)25(27)28)20-14-9-11-18-10-3-4-12-19(18)20/h3-6,9-14,16,22,24H,2,7-8,15,17H2,1H3,(H,27,28)/t22-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.723 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: 0.393505  Sterimol/B1: 2.2018  Sterimol/B2: 3.65832  Sterimol/B3: 7.8657
  Sterimol/B4: 7.90992  Sterimol/L: 13.9594 
 
 Surface and Volume Properties
  Accessible surface: 624.969  Positive charged surface: 405.959  Negative charged surface: 216.109  Volume: 385.125
  Hydrophobic surface: 538.785  Hydrophilic surface: 86.184
 
 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.