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NCID-ZINC05437656

 MMsINC code: MMs02462139
Type: Neutral
Formula: C17H23NO3
SMILES:   O(C(=O)C(O)(\C=C/C)c1ccccc1)C1CCN(CC1)C
InChI:   InChI=1/C17H23NO3/c1-3-11-17(20,14-7-5-4-6-8-14)16(19)21-15-9-12-18(2)13-10-15/h3-8,11,15,20H,9-10,12-13H2,1-2H3/b11-3-/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.375 g/mol  logS: -2.84097  SlogP: 2.3992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101592  Sterimol/B1: 2.48886  Sterimol/B2: 2.74969  Sterimol/B3: 4.46258
  Sterimol/B4: 8.08785  Sterimol/L: 15.0743 
 
 Surface and Volume Properties
  Accessible surface: 553.755  Positive charged surface: 405.747  Negative charged surface: 148.008  Volume: 295.125
  Hydrophobic surface: 495.394  Hydrophilic surface: 58.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02462140
NCID-ZINC05437656