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PUBCHEM-ZINC00384061

 MMsINC code: MMs02668755
Type: Neutral
Formula: C17H23NO2
SMILES:   O(C(=O)c1ccccc1)C1CC2N(C(C1)CC2)CCC
InChI:   InChI=1/C17H23NO2/c1-2-10-18-14-8-9-15(18)12-16(11-14)20-17(19)13-6-4-3-5-7-13/h3-7,14-16H,2,8-12H2,1H3/t14-,15+,16-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.6349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.376 g/mol  logS: -3.29824  SlogP: 3.2488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0538265  Sterimol/B1: 3.27459  Sterimol/B2: 3.28244  Sterimol/B3: 3.76485
  Sterimol/B4: 5.21702  Sterimol/L: 17.3622 
 
 Surface and Volume Properties
  Accessible surface: 534.627  Positive charged surface: 365.398  Negative charged surface: 169.229  Volume: 284.75
  Hydrophobic surface: 481.772  Hydrophilic surface: 52.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02668756
PUBCHEM-ZINC00384061