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PUBCHEM-ZINC02000162

 MMsINC code: MMs02842493
Type: Neutral
Formula: C21H31NO3
SMILES:   O(C(=O)C(O)(C1CCCCC1)c1ccccc1)C1CCCN(C1)CC
InChI:   InChI=1/C21H31NO3/c1-2-22-15-9-14-19(16-22)25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3,5-6,10-11,18-19,24H,2,4,7-9,12-16H2,1H3/t19-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.0444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.483 g/mol  logS: -4.51592  SlogP: 3.7935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107668  Sterimol/B1: 3.18024  Sterimol/B2: 4.6186  Sterimol/B3: 5.22601
  Sterimol/B4: 6.74591  Sterimol/L: 15.954 
 
 Surface and Volume Properties
  Accessible surface: 620.562  Positive charged surface: 464.873  Negative charged surface: 155.689  Volume: 358.75
  Hydrophobic surface: 556.324  Hydrophilic surface: 64.238
 
 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


MMs02842494
PUBCHEM-ZINC02000162