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NCID-ZINC05327994

 MMsINC code: MMs02451256
Type: Neutral
Formula: C9H12O3
SMILES:   O1C2C(CC(O)C1=O)CC=CC2
InChI:   InChI=1/C9H12O3/c10-7-5-6-3-1-2-4-8(6)12-9(7)11/h1-2,6-8,10H,3-5H2/t6-,7-,8+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.8074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.192 g/mol  logS: -0.64161  SlogP: 0.629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162992  Sterimol/B1: 2.38213  Sterimol/B2: 2.8707  Sterimol/B3: 3.37158
  Sterimol/B4: 5.30441  Sterimol/L: 9.92545 
 
 Surface and Volume Properties
  Accessible surface: 342.566  Positive charged surface: 228.959  Negative charged surface: 113.606  Volume: 157.875
  Hydrophobic surface: 206.495  Hydrophilic surface: 136.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.