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MAYBRIDGE-ZINC04367310

 MMsINC code: MMs02171660
Type: Neutral
Formula: C14H23NO5
SMILES:   OC(C(O)C(O)CO)C(O)CNCCc1ccccc1
InChI:   InChI=1/C14H23NO5/c16-9-12(18)14(20)13(19)11(17)8-15-7-6-10-4-2-1-3-5-10/h1-5,11-20H,6-9H2/t11-,12+,13+,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.5588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.34 g/mol  logS: -0.17415  SlogP: -1.74543  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366503  Sterimol/B1: 2.4045  Sterimol/B2: 3.53761  Sterimol/B3: 3.78195
  Sterimol/B4: 4.28418  Sterimol/L: 19.2768 
 
 Surface and Volume Properties
  Accessible surface: 552.724  Positive charged surface: 378.976  Negative charged surface: 173.748  Volume: 278.375
  Hydrophobic surface: 363.986  Hydrophilic surface: 188.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02171661
MAYBRIDGE-ZINC04367310