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NCID-ZINC01568885

 MMsINC code: MMs02229602
Type: Neutral
Formula: C14H21NO4
SMILES:   OC(=O)CCCc1ccc(N(CCO)CCO)cc1
InChI:   InChI=1/C14H21NO4/c16-10-8-15(9-11-17)13-6-4-12(5-7-13)2-1-3-14(18)19/h4-7,16-17H,1-3,8-11H2,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.0992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.325 g/mol  logS: -1.33522  SlogP: 0.88487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0766951  Sterimol/B1: 2.72693  Sterimol/B2: 3.03226  Sterimol/B3: 3.80287
  Sterimol/B4: 6.12397  Sterimol/L: 15.8603 
 
 Surface and Volume Properties
  Accessible surface: 522.92  Positive charged surface: 389.628  Negative charged surface: 133.292  Volume: 267.625
  Hydrophobic surface: 322.943  Hydrophilic surface: 199.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02229603
NCID-ZINC01568885