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PUBCHEM-ZINC05828566

MMsINC code: MMs03404017

Type: Neutral
Formula: C15H23NO3
SMILES:   OC(=O)C1C2CCC(CC2)C1C(=O)N1CCCCC1
InChI:   InChI=1/C15H23NO3/c17-14(16-8-2-1-3-9-16)12-10-4-6-11(7-5-10)13(12)15(18)19/h10-13H,1-9H2,(H,18,19)/t10-,11+,12-,13-/m1/s1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=35.7958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.353 g/mol  logS: -2.43129  SlogP: 2.1359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191167  Sterimol/B1: 3.53303  Sterimol/B2: 3.98765  Sterimol/B3: 4.60612
  Sterimol/B4: 4.74957  Sterimol/L: 12.613 
 
 Surface and Volume Properties
  Accessible surface: 467.545  Positive charged surface: 355.608  Negative charged surface: 111.938  Volume: 259.25
  Hydrophobic surface: 373.162  Hydrophilic surface: 94.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03404018
PUBCHEM-ZINC05828566