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ANALYTICONDISCOVERY-ZINC04259957

 MMsINC code: MMs00034180
Type: Neutral
Formula: C22H35NO5
SMILES:   O1C2C(CC1=O)C1(C(CC2)C(CO)(C)C(OC(=O)NC2CCCCC2)CC1)C
InChI:   InChI=1/C22H35NO5/c1-21-11-10-18(28-20(26)23-14-6-4-3-5-7-14)22(2,13-24)17(21)9-8-16-15(21)12-19(25)27-16/h14-18,24H,3-13H2,1-2H3,(H,23,26)/t15-,16-,17+,18-,21+,22+/m1/s1

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Potential Energy
Epot(MMFF94)=179.697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.524 g/mol  logS: -3.67453  SlogP: 3.5543  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0686205  Sterimol/B1: 2.98122  Sterimol/B2: 3.79342  Sterimol/B3: 5.05263
  Sterimol/B4: 5.27766  Sterimol/L: 17.5722 
 
 Surface and Volume Properties
  Accessible surface: 627.136  Positive charged surface: 460.633  Negative charged surface: 166.503  Volume: 378.25
  Hydrophobic surface: 459.293  Hydrophilic surface: 167.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.