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PUBCHEM-ZINC05858017

 MMsINC code: MMs03420820
Type: Neutral
Formula: C22H33NO5
SMILES:   O1C23C1C(O)C(CC2(C1C(C2CCC(OC(=O)C)C2(CC1)C)CC3)C)C(=O)N
InChI:   InChI=1/C22H33NO5/c1-11(24)27-16-5-4-14-12-6-9-22-18(28-22)17(25)13(19(23)26)10-21(22,3)15(12)7-8-20(14,16)2/h12-18,25H,4-10H2,1-3H3,(H2,23,26)/t12-,13-,14+,15-,16+,17-,18-,20+,21-,22-/m1/s1

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Potential Energy
Epot(MMFF94)=146.928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.508 g/mol  logS: -3.54989  SlogP: 2.1644  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0969326  Sterimol/B1: 2.89882  Sterimol/B2: 3.72632  Sterimol/B3: 4.08471
  Sterimol/B4: 6.93988  Sterimol/L: 17.1527 
 
 Surface and Volume Properties
  Accessible surface: 595.051  Positive charged surface: 410.272  Negative charged surface: 184.779  Volume: 372.375
  Hydrophobic surface: 398.32  Hydrophilic surface: 196.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 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.