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ANALYTICONDISCOVERY-ZINC08295046

 MMsINC code: MMs00039134
Type: Neutral
Formula: C21H37NO4
SMILES:   OC1CCC2C(CO)(C)C(O)CCC2(C)C1CC(=O)N1CCC(CC1)C
InChI:   InChI=1/C21H37NO4/c1-14-7-10-22(11-8-14)19(26)12-15-16(24)4-5-17-20(15,2)9-6-18(25)21(17,3)13-23/h14-18,23-25H,4-13H2,1-3H3/t15-,16-,17-,18-,20+,21+/m1/s1

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Potential Energy
Epot(MMFF94)=189.405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.53 g/mol  logS: -2.32786  SlogP: 2.1817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136521  Sterimol/B1: 3.03239  Sterimol/B2: 3.48323  Sterimol/B3: 5.11841
  Sterimol/B4: 5.79915  Sterimol/L: 16.5657 
 
 Surface and Volume Properties
  Accessible surface: 589.096  Positive charged surface: 472.828  Negative charged surface: 116.269  Volume: 366.875
  Hydrophobic surface: 408.888  Hydrophilic surface: 180.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.