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NCID-ZINC01678536

 MMsINC code: MMs02313272
Type: Neutral
Formula: C10H12O5
SMILES:   O(C)C1C(=CC=CC1OC(=O)C)C(O)=O
InChI:   InChI=1/C10H12O5/c1-6(11)15-8-5-3-4-7(10(12)13)9(8)14-2/h3-5,8-9H,1-2H3,(H,12,13)/t8-,9+/m0/s1

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Potential Energy
Epot(MMFF94)=33.7772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.201 g/mol  logS: -1.31462  SlogP: 0.5139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.339629  Sterimol/B1: 2.40657  Sterimol/B2: 4.74405  Sterimol/B3: 4.88608
  Sterimol/B4: 5.34845  Sterimol/L: 10.8145 
 
 Surface and Volume Properties
  Accessible surface: 412.425  Positive charged surface: 270.332  Negative charged surface: 142.092  Volume: 192.125
  Hydrophobic surface: 276.176  Hydrophilic surface: 136.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02313273
NCID-ZINC01678536