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KEYORGANICS-ZINC01394495

 MMsINC code: MMs02102134
Type: Neutral
Formula: C17H21NO3
SMILES:   O=C1N(C(C(C1)C(O)=O)c1ccccc1)C1CCCCC1
InChI:   InChI=1/C17H21NO3/c19-15-11-14(17(20)21)16(12-7-3-1-4-8-12)18(15)13-9-5-2-6-10-13/h1,3-4,7-8,13-14,16H,2,5-6,9-11H2,(H,20,21)/t14-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.1409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.359 g/mol  logS: -2.67924  SlogP: 3.089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215515  Sterimol/B1: 2.43566  Sterimol/B2: 3.77512  Sterimol/B3: 3.98917
  Sterimol/B4: 9.41676  Sterimol/L: 11.837 
 
 Surface and Volume Properties
  Accessible surface: 501.822  Positive charged surface: 324.883  Negative charged surface: 176.94  Volume: 284.25
  Hydrophobic surface: 392.442  Hydrophilic surface: 109.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02102135
KEYORGANICS-ZINC01394495