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NCID-ZINC01767979

 MMsINC code: MMs02370375
Type: Neutral
Formula: C7H12O4
SMILES:   O(C(=O)CC(CC(O)=O)C)C
InChI:   InChI=1/C7H12O4/c1-5(3-6(8)9)4-7(10)11-2/h5H,3-4H2,1-2H3,(H,8,9)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=15.3743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.169 g/mol  logS: -0.47538  SlogP: 0.6603  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0720061  Sterimol/B1: 2.07864  Sterimol/B2: 2.55944  Sterimol/B3: 3.38108
  Sterimol/B4: 4.65366  Sterimol/L: 12.9592 
 
 Surface and Volume Properties
  Accessible surface: 355.429  Positive charged surface: 257.27  Negative charged surface: 98.1589  Volume: 151.375
  Hydrophobic surface: 211.522  Hydrophilic surface: 143.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02370376
NCID-ZINC01767979