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SIAL-ZINC03091236

 MMsINC code: MMs03915002
Type: Neutral
Formula: C10H13NO4
SMILES:   O(C(=O)CC(n1cccc1)CC(O)=O)C
InChI:   InChI=1/C10H13NO4/c1-15-10(14)7-8(6-9(12)13)11-4-2-3-5-11/h2-5,8H,6-7H2,1H3,(H,12,13)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=8.20404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.217 g/mol  logS: 0.11004  SlogP: 1.1625  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.16377  Sterimol/B1: 3.32634  Sterimol/B2: 3.73754  Sterimol/B3: 3.85538
  Sterimol/B4: 5.57272  Sterimol/L: 12.9268 
 
 Surface and Volume Properties
  Accessible surface: 414.418  Positive charged surface: 284.981  Negative charged surface: 129.437  Volume: 197.75
  Hydrophobic surface: 287.052  Hydrophilic surface: 127.366
 
 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


MMs03915003
SIAL-ZINC03091236