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PUBCHEM-ZINC06364597

 MMsINC code: MMs03688690
Type: Neutral
Formula: C12H25NO3
SMILES:   OC(C(N)CC(C)C)CC(C(C)C)C(O)=O
InChI:   InChI=1/C12H25NO3/c1-7(2)5-10(13)11(14)6-9(8(3)4)12(15)16/h7-11,14H,5-6,13H2,1-4H3,(H,15,16)/t9-,10+,11+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.5745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.336 g/mol  logS: -1.95052  SlogP: 1.4676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109363  Sterimol/B1: 2.81249  Sterimol/B2: 3.53841  Sterimol/B3: 4.05688
  Sterimol/B4: 5.20896  Sterimol/L: 13.6972 
 
 Surface and Volume Properties
  Accessible surface: 458.72  Positive charged surface: 331.903  Negative charged surface: 126.818  Volume: 243
  Hydrophobic surface: 259.724  Hydrophilic surface: 198.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.