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PUBCHEM-ZINC03677042

 MMsINC code: MMs03039151
Type: Neutral
Formula: C14H21NO4
SMILES:   O(CC)c1cc(ccc1OCC)C(N)(CC)C(O)=O
InChI:   InChI=1/C14H21NO4/c1-4-14(15,13(16)17)10-7-8-11(18-5-2)12(9-10)19-6-3/h7-9H,4-6,15H2,1-3H3,(H,16,17)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.2577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.325 g/mol  logS: -2.3298  SlogP: 2.4441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0909462  Sterimol/B1: 2.40242  Sterimol/B2: 4.37709  Sterimol/B3: 5.06646
  Sterimol/B4: 6.52761  Sterimol/L: 13.9362 
 
 Surface and Volume Properties
  Accessible surface: 528.785  Positive charged surface: 375.069  Negative charged surface: 153.716  Volume: 264.5
  Hydrophobic surface: 337.019  Hydrophilic surface: 191.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03039152
PUBCHEM-ZINC03677042