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NCID-ZINC01647001

 MMsINC code: MMs02287597
Type: Neutral
Formula: C16H27NO4
SMILES:   OC1C(CC(CC1C)C)C(O)CC1CC(=O)N(C)C(=O)C1
InChI:   InChI=1/C16H27NO4/c1-9-4-10(2)16(21)12(5-9)13(18)6-11-7-14(19)17(3)15(20)8-11/h9-13,16,18,21H,4-8H2,1-3H3/t9-,10-,12-,13-,16-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.8021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.395 g/mol  logS: -1.89282  SlogP: 1.1755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0799607  Sterimol/B1: 2.31814  Sterimol/B2: 3.56522  Sterimol/B3: 3.88004
  Sterimol/B4: 6.40073  Sterimol/L: 15.9453 
 
 Surface and Volume Properties
  Accessible surface: 528.846  Positive charged surface: 387.228  Negative charged surface: 141.618  Volume: 294.125
  Hydrophobic surface: 350.056  Hydrophilic surface: 178.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.