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NCID-ZINC04983637

 MMsINC code: MMs02423890
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)=85.9933 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: 0.18244  Sterimol/B1: 2.04963  Sterimol/B2: 3.05401  Sterimol/B3: 5.96174
  Sterimol/B4: 6.53015  Sterimol/L: 15.6133 
 
 Surface and Volume Properties
  Accessible surface: 512.743  Positive charged surface: 334.663  Negative charged surface: 178.08  Volume: 308.375
  Hydrophobic surface: 294.594  Hydrophilic surface: 218.149
 
 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


MMs02423891
NCID-ZINC04983637