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COMGENEX-ZINC06727697

 MMsINC code: MMs01195897
Type: Neutral
Formula: C17H21NO4
SMILES:   O1CC(N(C(=O)c2ccccc2C)C12CCCCC2)C(O)=O
InChI:   InChI=1/C17H21NO4/c1-12-7-3-4-8-13(12)15(19)18-14(16(20)21)11-22-17(18)9-5-2-6-10-17/h3-4,7-8,14H,2,5-6,9-11H2,1H3,(H,20,21)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.4617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.358 g/mol  logS: -3.71336  SlogP: 2.58102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155964  Sterimol/B1: 2.32821  Sterimol/B2: 2.90492  Sterimol/B3: 4.43581
  Sterimol/B4: 7.41378  Sterimol/L: 14.1845 
 
 Surface and Volume Properties
  Accessible surface: 492.418  Positive charged surface: 343.561  Negative charged surface: 148.857  Volume: 289.5
  Hydrophobic surface: 418.245  Hydrophilic surface: 74.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01195898
COMGENEX-ZINC06727697