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PUBCHEM-ZINC04098595

 MMsINC code: MMs03091107
Type: Neutral
Formula: C18H35NO3
SMILES:   OC1CCC(NC1CO)CCCCCCCCCC(=O)CC
InChI:   InChI=1/C18H35NO3/c1-2-16(21)11-9-7-5-3-4-6-8-10-15-12-13-18(22)17(14-20)19-15/h15,17-20,22H,2-14H2,1H3/t15-,17-,18+/m1/s1

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Potential Energy
Epot(MMFF94)=43.7758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.482 g/mol  logS: -3.10859  SlogP: 2.9502  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0208886  Sterimol/B1: 2.98683  Sterimol/B2: 3.57453  Sterimol/B3: 3.9196
  Sterimol/B4: 4.57753  Sterimol/L: 22.328 
 
 Surface and Volume Properties
  Accessible surface: 663.09  Positive charged surface: 542.125  Negative charged surface: 120.965  Volume: 344.125
  Hydrophobic surface: 512.562  Hydrophilic surface: 150.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03091108
PUBCHEM-ZINC04098595