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NCID-ZINC01631054

 MMsINC code: MMs02276119
Type: Neutral
Formula: C9H17NO4
SMILES:   OC(=O)C(N)C(CC(C)C)CC(O)=O
InChI:   InChI=1/C9H17NO4/c1-5(2)3-6(4-7(11)12)8(10)9(13)14/h5-6,8H,3-4,10H2,1-2H3,(H,11,12)(H,13,14)/t6-,8+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.8608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.238 g/mol  logS: -1.1047  SlogP: 0.5353  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.337876  Sterimol/B1: 2.4433  Sterimol/B2: 2.49996  Sterimol/B3: 4.76508
  Sterimol/B4: 5.79587  Sterimol/L: 10.5291 
 
 Surface and Volume Properties
  Accessible surface: 385.911  Positive charged surface: 255.238  Negative charged surface: 130.673  Volume: 192.875
  Hydrophobic surface: 148.897  Hydrophilic surface: 237.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs02276120
NCID-ZINC01631054