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CHEMBRIDGE-ZINC04950485

 MMsINC code: MMs00813618
Type: Neutral
Formula: C13H21NO
SMILES:   O=C1C2CCC1CCC2N1CCCCC1
InChI:   InChI=1/C13H21NO/c15-13-10-4-6-11(13)12(7-5-10)14-8-2-1-3-9-14/h10-12H,1-9H2/t10-,11+,12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.4595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.317 g/mol  logS: -1.19165  SlogP: 2.23  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185179  Sterimol/B1: 3.56411  Sterimol/B2: 3.58084  Sterimol/B3: 3.63979
  Sterimol/B4: 3.88628  Sterimol/L: 11.8431 
 
 Surface and Volume Properties
  Accessible surface: 402.282  Positive charged surface: 309.513  Negative charged surface: 92.7687  Volume: 220.25
  Hydrophobic surface: 368.37  Hydrophilic surface: 33.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00813619
CHEMBRIDGE-ZINC04950485