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PUBCHEM-ZINC06050305

 MMsINC code: MMs03514912
Type: Neutral
Formula: C14H21IN2O3
SMILES:   IC1=CN(CC2CCC(CO)(C)C2(C)C)C(=O)NC1=O
InChI:   InChI=1/C14H21IN2O3/c1-13(2)9(4-5-14(13,3)8-18)6-17-7-10(15)11(19)16-12(17)20/h7,9,18H,4-6,8H2,1-3H3,(H,16,19,20)/t9-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=72.3189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.237 g/mol  logS: -4.11736  SlogP: 2.3583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17103  Sterimol/B1: 2.24877  Sterimol/B2: 3.23754  Sterimol/B3: 4.08579
  Sterimol/B4: 7.40382  Sterimol/L: 14.0342 
 
 Surface and Volume Properties
  Accessible surface: 504.611  Positive charged surface: 278.732  Negative charged surface: 225.878  Volume: 290.125
  Hydrophobic surface: 306.771  Hydrophilic surface: 197.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.