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PUBCHEM-ZINC06357088

 MMsINC code: MMs03683414
Type: Neutral
Formula: C25H27NO3
SMILES:   O(CC)c1cc(ccc1)C(N1CCCCC1C(O)=O)c1c2c(ccc1)cccc2
InChI:   InChI=1/C25H27NO3/c1-2-29-20-12-7-11-19(17-20)24(26-16-6-5-15-23(26)25(27)28)22-14-8-10-18-9-3-4-13-21(18)22/h3-4,7-14,17,23-24H,2,5-6,15-16H2,1H3,(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)=132.036 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: 0.213841  Sterimol/B1: 3.60311  Sterimol/B2: 4.87533  Sterimol/B3: 5.77394
  Sterimol/B4: 6.89826  Sterimol/L: 15.4208 
 
 Surface and Volume Properties
  Accessible surface: 648.671  Positive charged surface: 421.84  Negative charged surface: 220.572  Volume: 387
  Hydrophobic surface: 553.111  Hydrophilic surface: 95.56
 
 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.