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PUBCHEM-ZINC02741777

 MMsINC code: MMs02914626
Type: Neutral
Formula: C12H21NO3
SMILES:   OC(=O)C1CCCCC1C(=O)NCCCC
InChI:   InChI=1/C12H21NO3/c1-2-3-8-13-11(14)9-6-4-5-7-10(9)12(15)16/h9-10H,2-8H2,1H3,(H,13,14)(H,15,16)/t9-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=5.30754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.304 g/mol  logS: -1.89893  SlogP: 1.7937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459019  Sterimol/B1: 2.61046  Sterimol/B2: 3.13486  Sterimol/B3: 4.16082
  Sterimol/B4: 5.74471  Sterimol/L: 14.8342 
 
 Surface and Volume Properties
  Accessible surface: 470.537  Positive charged surface: 352.95  Negative charged surface: 117.587  Volume: 232.125
  Hydrophobic surface: 338.628  Hydrophilic surface: 131.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02914627
PUBCHEM-ZINC02741777