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NCID-ZINC05437675

 MMsINC code: MMs02462157
Type: Neutral
Formula: C20H27NO3
SMILES:   O(CC=1C2N(C(CC=1)CC2)C)C(=O)C(O)(C(C)C)c1ccccc1
InChI:   InChI=1/C20H27NO3/c1-14(2)20(23,16-7-5-4-6-8-16)19(22)24-13-15-9-10-17-11-12-18(15)21(17)3/h4-9,14,17-18,23H,10-13H2,1-3H3/t17-,18-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.44 g/mol  logS: -3.29126  SlogP: 3.1778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0877618  Sterimol/B1: 2.38851  Sterimol/B2: 3.12366  Sterimol/B3: 4.52686
  Sterimol/B4: 6.81856  Sterimol/L: 16.3609 
 
 Surface and Volume Properties
  Accessible surface: 588.842  Positive charged surface: 417.069  Negative charged surface: 171.773  Volume: 335.75
  Hydrophobic surface: 491.898  Hydrophilic surface: 96.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02462158
NCID-ZINC05437675