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NCID-ZINC00337653

 MMsINC code: MMs02214233
Type: Neutral
Formula: C9H11NO3
SMILES:   O(C(=O)CC(=O)c1[nH]ccc1)CC
InChI:   InChI=1/C9H11NO3/c1-2-13-9(12)6-8(11)7-4-3-5-10-7/h3-5,10H,2,6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.5457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.191 g/mol  logS: -0.90323  SlogP: 1.1506  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0157949  Sterimol/B1: 2.37557  Sterimol/B2: 2.3768  Sterimol/B3: 2.86871
  Sterimol/B4: 4.18268  Sterimol/L: 14.524 
 
 Surface and Volume Properties
  Accessible surface: 393.648  Positive charged surface: 242.793  Negative charged surface: 150.855  Volume: 174.5
  Hydrophobic surface: 251.599  Hydrophilic surface: 142.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.