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APOLLO-ZINC01529109

 MMsINC code: MMs00049391
Type: Neutral
Formula: C9H13NO
SMILES:   O(CCNC)c1ccccc1
InChI:   InChI=1/C9H13NO/c1-10-7-8-11-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.3296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.209 g/mol  logS: -1.2022  SlogP: 1.2848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436558  Sterimol/B1: 2.39966  Sterimol/B2: 3.20729  Sterimol/B3: 3.32483
  Sterimol/B4: 4.17604  Sterimol/L: 12.8538 
 
 Surface and Volume Properties
  Accessible surface: 373.615  Positive charged surface: 281.097  Negative charged surface: 92.5173  Volume: 167
  Hydrophobic surface: 344.786  Hydrophilic surface: 28.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00049392
APOLLO-ZINC01529109