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NCID-ZINC04721142

 MMsINC code: MMs02396918
Type: Neutral
Formula: C10H17NO4
SMILES:   OC(=O)CC1C(CCNC1C)CC(O)=O
InChI:   InChI=1/C10H17NO4/c1-6-8(5-10(14)15)7(2-3-11-6)4-9(12)13/h6-8,11H,2-5H2,1H3,(H,12,13)(H,14,15)/t6-,7+,8+/m1/s1

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Potential Energy
Epot(MMFF94)=31.6238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.249 g/mol  logS: 0.05652  SlogP: 0.55  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194196  Sterimol/B1: 2.3489  Sterimol/B2: 3.8512  Sterimol/B3: 4.6387
  Sterimol/B4: 4.89792  Sterimol/L: 11.8172 
 
 Surface and Volume Properties
  Accessible surface: 398.257  Positive charged surface: 281.967  Negative charged surface: 116.29  Volume: 200
  Hydrophobic surface: 184.815  Hydrophilic surface: 213.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs02396919
NCID-ZINC04721142