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PUBCHEM-ZINC06443349

 MMsINC code: MMs03733736
Type: Neutral
Formula: C21H29NO3
SMILES:   O1CCOC12CCCC1CC3(ON3C(C)c3ccccc3)CCC12C
InChI:   InChI=1/C21H29NO3/c1-16(17-7-4-3-5-8-17)22-20(25-22)12-11-19(2)18(15-20)9-6-10-21(19)23-13-14-24-21/h3-5,7-8,16,18H,6,9-15H2,1-2H3/t16-,18+,19+,20+,22+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.467 g/mol  logS: -4.47222  SlogP: 4.52  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.189795  Sterimol/B1: 2.1847  Sterimol/B2: 3.53204  Sterimol/B3: 6.26289
  Sterimol/B4: 6.28107  Sterimol/L: 14.3493 
 
 Surface and Volume Properties
  Accessible surface: 568.266  Positive charged surface: 398.248  Negative charged surface: 170.018  Volume: 344.75
  Hydrophobic surface: 529.26  Hydrophilic surface: 39.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.