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NCID-ZINC04983640

 MMsINC code: MMs02423896
Type: Neutral
Formula: C18H27NO4
SMILES:   O=C1CCC2C(CCC3(NC(=O)CCC23)C)C1(CCC(O)=O)C
InChI:   InChI=1/C18H27NO4/c1-17(9-8-16(22)23)12-7-10-18(2)13(4-6-15(21)19-18)11(12)3-5-14(17)20/h11-13H,3-10H2,1-2H3,(H,19,21)(H,22,23)/t11-,12-,13-,17-,18-/m0/s1

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Potential Energy
Epot(MMFF94)=83.825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.417 g/mol  logS: -1.70588  SlogP: 2.5315  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195522  Sterimol/B1: 2.16441  Sterimol/B2: 4.16087  Sterimol/B3: 5.54381
  Sterimol/B4: 5.74681  Sterimol/L: 13.6655 
 
 Surface and Volume Properties
  Accessible surface: 516.024  Positive charged surface: 332.971  Negative charged surface: 183.053  Volume: 308.25
  Hydrophobic surface: 293.102  Hydrophilic surface: 222.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs02423897
NCID-ZINC04983640