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NCID-ZINC01641766

 MMsINC code: MMs02283753
Type: Neutral
Formula: C20H25NO3
SMILES:   O(C(=O)C(O)(C#CCC)c1ccccc1)C1CC2N(C(C1)CC2)C
InChI:   InChI=1/C20H25NO3/c1-3-4-12-20(23,15-8-6-5-7-9-15)19(22)24-18-13-16-10-11-17(14-18)21(16)2/h5-9,16-18,23H,3,10-11,13-14H2,1-2H3/t16-,17+,18-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.0872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.424 g/mol  logS: -4.33099  SlogP: 2.76751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118647  Sterimol/B1: 2.48774  Sterimol/B2: 3.76038  Sterimol/B3: 4.43109
  Sterimol/B4: 9.89591  Sterimol/L: 14.9464 
 
 Surface and Volume Properties
  Accessible surface: 610.345  Positive charged surface: 428.806  Negative charged surface: 181.539  Volume: 333.5
  Hydrophobic surface: 518.11  Hydrophilic surface: 92.235
 
 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


MMs02283754
NCID-ZINC01641766