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NCID-ZINC01685200

 MMsINC code: MMs02318410
Type: Neutral
Formula: C7H11NO4
SMILES:   OC(=O)C1(N)CCCC1C(O)=O
InChI:   InChI=1/C7H11NO4/c8-7(6(11)12)3-1-2-4(7)5(9)10/h4H,1-3,8H2,(H,9,10)(H,11,12)/t4-,7+/m1/s1

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Potential Energy
Epot(MMFF94)=28.4799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.168 g/mol  logS: 0.21579  SlogP: -0.3468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.329478  Sterimol/B1: 3.43286  Sterimol/B2: 3.56714  Sterimol/B3: 3.61511
  Sterimol/B4: 3.98384  Sterimol/L: 8.96414 
 
 Surface and Volume Properties
  Accessible surface: 336.173  Positive charged surface: 226.225  Negative charged surface: 109.948  Volume: 149
  Hydrophobic surface: 137.763  Hydrophilic surface: 198.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs02318411
NCID-ZINC01685200