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NCID-ZINC01729699

 MMsINC code: MMs02352863
Type: Neutral
Formula: C7H12O3
SMILES:   O(C(=O)C(O)\C=C\C)CC
InChI:   InChI=1/C7H12O3/c1-3-5-6(8)7(9)10-4-2/h3,5-6,8H,4H2,1-2H3/b5-3+/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=27.2123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.17 g/mol  logS: -0.95001  SlogP: 0.4865  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0932946  Sterimol/B1: 2.34516  Sterimol/B2: 2.90575  Sterimol/B3: 2.98552
  Sterimol/B4: 5.80518  Sterimol/L: 11.2536 
 
 Surface and Volume Properties
  Accessible surface: 364.408  Positive charged surface: 246.621  Negative charged surface: 117.787  Volume: 148.875
  Hydrophobic surface: 237.791  Hydrophilic surface: 126.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02352864
NCID-ZINC01729699