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ANALYTICONDISCOVERY-ZINC04236508

 MMsINC code: MMs00032384
Type: Ionized
Formula: C16H23N2O4+
SMILES:   O1C2C(OCC2OC(=O)NCC)C([NH2+]Cc2ccccc2)C1
InChI:   InChI=1/C16H22N2O4/c1-2-17-16(19)22-13-10-21-14-12(9-20-15(13)14)18-8-11-6-4-3-5-7-11/h3-7,12-15,18H,2,8-10H2,1H3,(H,17,19)/p+1/t12-,13+,14+,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.4934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.37 g/mol  logS: -2.26055  SlogP: 0.2973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0514816  Sterimol/B1: 2.394  Sterimol/B2: 2.79443  Sterimol/B3: 4.98132
  Sterimol/B4: 5.18417  Sterimol/L: 19.8732 
 
 Surface and Volume Properties
  Accessible surface: 591.571  Positive charged surface: 433.3  Negative charged surface: 158.271  Volume: 299
  Hydrophobic surface: 461.342  Hydrophilic surface: 130.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs00032383
ANALYTICONDISCOVERY-ZINC04236508