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NCID-ZINC05783677

 MMsINC code: MMs02497547
Type: Neutral
Formula: C12H19NO4
SMILES:   O1C2CCC1C(C(O)=O)C2C(=O)NCCCC
InChI:   InChI=1/C12H19NO4/c1-2-3-6-13-11(14)9-7-4-5-8(17-7)10(9)12(15)16/h7-10H,2-6H2,1H3,(H,13,14)(H,15,16)/t7-,8+,9-,10+/m1/s1

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Potential Energy
Epot(MMFF94)=23.9969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.287 g/mol  logS: -1.15997  SlogP: 0.7809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0691383  Sterimol/B1: 2.5474  Sterimol/B2: 3.45854  Sterimol/B3: 4.09108
  Sterimol/B4: 4.68796  Sterimol/L: 15.2029 
 
 Surface and Volume Properties
  Accessible surface: 457.594  Positive charged surface: 333.235  Negative charged surface: 124.359  Volume: 231.25
  Hydrophobic surface: 305.945  Hydrophilic surface: 151.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02497548
NCID-ZINC05783677