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NCID-ZINC01700377

 MMsINC code: MMs02330129
Type: Neutral
Formula: C10H15NO
SMILES:   O(Cc1ccccc1)CCNC
InChI:   InChI=1/C10H15NO/c1-11-7-8-12-9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.7179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.236 g/mol  logS: -1.26802  SlogP: 1.689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109908  Sterimol/B1: 2.51081  Sterimol/B2: 2.93672  Sterimol/B3: 3.96514
  Sterimol/B4: 5.26349  Sterimol/L: 13.0569 
 
 Surface and Volume Properties
  Accessible surface: 413.556  Positive charged surface: 314.409  Negative charged surface: 99.1471  Volume: 185.125
  Hydrophobic surface: 379.576  Hydrophilic surface: 33.98
 
 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


MMs02330130
NCID-ZINC01700377