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NCID-ZINC04769014

 MMsINC code: MMs02401743
Type: Neutral
Formula: C10H14O4
SMILES:   O(C(=O)C1=CCCCC1(C(O)=O)C)C
InChI:   InChI=1/C10H14O4/c1-10(9(12)13)6-4-3-5-7(10)8(11)14-2/h5H,3-4,6H2,1-2H3,(H,12,13)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=30.6776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.218 g/mol  logS: -1.52941  SlogP: 1.3606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191023  Sterimol/B1: 2.0785  Sterimol/B2: 2.53378  Sterimol/B3: 5.04095
  Sterimol/B4: 5.51298  Sterimol/L: 11.1205 
 
 Surface and Volume Properties
  Accessible surface: 382.674  Positive charged surface: 267.872  Negative charged surface: 114.802  Volume: 187
  Hydrophobic surface: 254.969  Hydrophilic surface: 127.705
 
 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


MMs02401744
NCID-ZINC04769014