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PUBCHEM-ZINC02011869

 MMsINC code: MMs02849748
Type: Neutral
Formula: C20H29NO3
SMILES:   O(CC1CCN(CC1)C)C(=O)C(O)(C1CCCC1)c1ccccc1
InChI:   InChI=1/C20H29NO3/c1-21-13-11-16(12-14-21)15-24-19(22)20(23,18-9-5-6-10-18)17-7-3-2-4-8-17/h2-4,7-8,16,18,23H,5-6,9-15H2,1H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.1732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.456 g/mol  logS: -3.74982  SlogP: 3.2609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624028  Sterimol/B1: 3.39901  Sterimol/B2: 3.57423  Sterimol/B3: 5.14814
  Sterimol/B4: 5.39081  Sterimol/L: 17.0065 
 
 Surface and Volume Properties
  Accessible surface: 604.743  Positive charged surface: 465.859  Negative charged surface: 138.884  Volume: 342.125
  Hydrophobic surface: 556.061  Hydrophilic surface: 48.682
 
 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


MMs02849749
PUBCHEM-ZINC02011869