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KEYORGANICS-ZINC04105093

 MMsINC code: MMs02122862
Type: Ionized
Formula: C15H23N2O4+
SMILES:   O1CC[NH+](CC1)CC(O)COc1ccc(cc1)CC(=O)N
InChI:   InChI=1/C15H22N2O4/c16-15(19)9-12-1-3-14(4-2-12)21-11-13(18)10-17-5-7-20-8-6-17/h1-4,13,18H,5-11H2,(H2,16,19)/p+1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.9889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.359 g/mol  logS: -1.71129  SlogP: -1.63083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373455  Sterimol/B1: 2.54714  Sterimol/B2: 2.69739  Sterimol/B3: 4.20959
  Sterimol/B4: 4.79605  Sterimol/L: 18.3087 
 
 Surface and Volume Properties
  Accessible surface: 565.478  Positive charged surface: 438.907  Negative charged surface: 126.572  Volume: 291
  Hydrophobic surface: 393.344  Hydrophilic surface: 172.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02122861
KEYORGANICS-ZINC04105093