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NCID-ZINC01576582

 MMsINC code: MMs02235139
Type: Neutral
Formula: C13H19NO3
SMILES:   Oc1c(CN(CC)CC)c(O)ccc1C(=O)C
InChI:   InChI=1/C13H19NO3/c1-4-14(5-2)8-11-12(16)7-6-10(9(3)15)13(11)17/h6-7,16-17H,4-5,8H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.1943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.299 g/mol  logS: -1.49912  SlogP: 2.4086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152899  Sterimol/B1: 2.01257  Sterimol/B2: 2.8799  Sterimol/B3: 4.68598
  Sterimol/B4: 6.85199  Sterimol/L: 12.3655 
 
 Surface and Volume Properties
  Accessible surface: 462.006  Positive charged surface: 313.51  Negative charged surface: 148.496  Volume: 240.625
  Hydrophobic surface: 317.779  Hydrophilic surface: 144.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02235140
NCID-ZINC01576582