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PUBCHEM-ZINC06794691

 MMsINC code: MMs03862402
Type: Neutral
Formula: C23H38N2O5
SMILES:   O(CC1(NC(=O)C(CC=C)CC(=O)NC(CO)C)CCCC1)C(=O)CCCCC=C
InChI:   InChI=1/C23H38N2O5/c1-4-6-7-8-12-21(28)30-17-23(13-9-10-14-23)25-22(29)19(11-5-2)15-20(27)24-18(3)16-26/h4-5,18-19,26H,1-2,6-17H2,3H3,(H,24,27)(H,25,29)/t18-,19-/m0/s1

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Potential Energy
Epot(MMFF94)=60.5162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.566 g/mol  logS: -3.9853  SlogP: 2.7844  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.131496  Sterimol/B1: 3.96864  Sterimol/B2: 4.50788  Sterimol/B3: 6.73572
  Sterimol/B4: 8.67448  Sterimol/L: 21.3311 
 
 Surface and Volume Properties
  Accessible surface: 812.28  Positive charged surface: 584.59  Negative charged surface: 227.69  Volume: 440.25
  Hydrophobic surface: 577.823  Hydrophilic surface: 234.457
 
 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.