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PUBCHEM-ZINC03733874

 MMsINC code: MMs03062647
Type: Neutral
Formula: C14H21NO
SMILES:   O(CC)c1ccc(cc1)CC1NCCC1C
InChI:   InChI=1/C14H21NO/c1-3-16-13-6-4-12(5-7-13)10-14-11(2)8-9-15-14/h4-7,11,14-15H,3,8-10H2,1-2H3/t11-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.328 g/mol  logS: -2.31859  SlogP: 2.62577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0646463  Sterimol/B1: 3.13964  Sterimol/B2: 3.62072  Sterimol/B3: 3.97954
  Sterimol/B4: 4.1809  Sterimol/L: 15.2955 
 
 Surface and Volume Properties
  Accessible surface: 476.159  Positive charged surface: 349.54  Negative charged surface: 126.62  Volume: 240.25
  Hydrophobic surface: 413.542  Hydrophilic surface: 62.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03062648
PUBCHEM-ZINC03733874