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NCID-ZINC01629011

 MMsINC code: MMs02274669
Type: Neutral
Formula: C11H16N2O3
SMILES:   OC1CCCCC1N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C11H16N2O3/c1-7-6-13(11(16)12-10(7)15)8-4-2-3-5-9(8)14/h6,8-9,14H,2-5H2,1H3,(H,12,15,16)/t8-,9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.73431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.26 g/mol  logS: -1.07739  SlogP: 0.7455  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177553  Sterimol/B1: 2.3204  Sterimol/B2: 3.55978  Sterimol/B3: 4.59826
  Sterimol/B4: 5.41245  Sterimol/L: 12.592 
 
 Surface and Volume Properties
  Accessible surface: 414.335  Positive charged surface: 289.083  Negative charged surface: 125.252  Volume: 209.75
  Hydrophobic surface: 273.394  Hydrophilic surface: 140.941
 
 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: no related molecules available.