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NCID-ZINC05458408

 MMsINC code: MMs02463481
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.925 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: 0.135127  Sterimol/B1: 2.55815  Sterimol/B2: 3.42468  Sterimol/B3: 4.34363
  Sterimol/B4: 9.03554  Sterimol/L: 15.588 
 
 Surface and Volume Properties
  Accessible surface: 579.953  Positive charged surface: 409.139  Negative charged surface: 170.815  Volume: 332.5
  Hydrophobic surface: 499.991  Hydrophilic surface: 79.962
 
 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


MMs02463482
NCID-ZINC05458408