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PUBCHEM-ZINC05996387

 MMsINC code: MMs03480387
Type: Neutral
Formula: C9H13NO2
SMILES:   Oc1c(cccc1O)CCNC
InChI:   InChI=1/C9H13NO2/c1-10-6-5-7-3-2-4-8(11)9(7)12/h2-4,10-12H,5-6H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.9331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.208 g/mol  logS: -0.46295  SlogP: 0.85967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104456  Sterimol/B1: 2.16545  Sterimol/B2: 3.76465  Sterimol/B3: 3.93838
  Sterimol/B4: 4.09299  Sterimol/L: 12.3199 
 
 Surface and Volume Properties
  Accessible surface: 383.97  Positive charged surface: 286.278  Negative charged surface: 97.6919  Volume: 172.25
  Hydrophobic surface: 270.782  Hydrophilic surface: 113.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03480388
PUBCHEM-ZINC05996387