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PUBCHEM-ZINC06795753

 MMsINC code: MMs03863145
Type: Neutral
Formula: C20H32N2O5
SMILES:   O1C(CNC(=O)C(C\C=C\CCCC1=O)CC(=O)NC1(CCCC1)CO)C
InChI:   InChI=1/C20H32N2O5/c1-15-13-21-19(26)16(8-4-2-3-5-9-18(25)27-15)12-17(24)22-20(14-23)10-6-7-11-20/h2,4,15-16,23H,3,5-14H2,1H3,(H,21,26)(H,22,24)/b4-2+/t15-,16-/m0/s1

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Potential Energy
Epot(MMFF94)=124.111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.485 g/mol  logS: -1.87848  SlogP: 1.5921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0951849  Sterimol/B1: 2.36087  Sterimol/B2: 2.44009  Sterimol/B3: 5.46906
  Sterimol/B4: 8.34155  Sterimol/L: 16.6496 
 
 Surface and Volume Properties
  Accessible surface: 619.444  Positive charged surface: 469.945  Negative charged surface: 149.499  Volume: 368.75
  Hydrophobic surface: 446.85  Hydrophilic surface: 172.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.