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NCID-ZINC05600755

 MMsINC code: MMs02479150
Type: Neutral
Formula: C7H10O4
SMILES:   O1C2C=CC(O)C1(OC2)CO
InChI:   InChI=1/C7H10O4/c8-4-7-6(9)2-1-5(11-7)3-10-7/h1-2,5-6,8-9H,3-4H2/t5-,6-,7+/m1/s1

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Potential Energy
Epot(MMFF94)=70.0378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.153 g/mol  logS: -0.3302  SlogP: -0.9789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21693  Sterimol/B1: 2.14278  Sterimol/B2: 2.53857  Sterimol/B3: 3.81475
  Sterimol/B4: 5.75049  Sterimol/L: 9.65839 
 
 Surface and Volume Properties
  Accessible surface: 320.542  Positive charged surface: 242.143  Negative charged surface: 78.3988  Volume: 139.125
  Hydrophobic surface: 172.437  Hydrophilic surface: 148.105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.