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PUBCHEM-ZINC02011870

 MMsINC code: MMs02849750
Type: Neutral
Formula: C20H29NO3
SMILES:   O(CC1N(CCCC1)C)C(=O)C(O)(C1CCCC1)c1ccccc1
InChI:   InChI=1/C20H29NO3/c1-21-14-8-7-13-18(21)15-24-19(22)20(23,17-11-5-6-12-17)16-9-3-2-4-10-16/h2-4,9-10,17-18,23H,5-8,11-15H2,1H3/t18-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.8352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.456 g/mol  logS: -3.87526  SlogP: 3.4034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11544  Sterimol/B1: 1.969  Sterimol/B2: 3.18796  Sterimol/B3: 4.2334
  Sterimol/B4: 8.44707  Sterimol/L: 14.9463 
 
 Surface and Volume Properties
  Accessible surface: 585.964  Positive charged surface: 448.908  Negative charged surface: 137.056  Volume: 344.375
  Hydrophobic surface: 544.976  Hydrophilic surface: 40.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02849751
PUBCHEM-ZINC02011870