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PUBCHEM-ZINC03704219

 MMsINC code: MMs03050399
Type: Neutral
Formula: C14H21NO3
SMILES:   O(C)c1cc(OC)c(OC)cc1C1NCC(C1)C
InChI:   InChI=1/C14H21NO3/c1-9-5-11(15-8-9)10-6-13(17-3)14(18-4)7-12(10)16-2/h6-7,9,11,15H,5,8H2,1-4H3/t9-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.8008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.326 g/mol  logS: -2.03067  SlogP: 2.4784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655135  Sterimol/B1: 2.47066  Sterimol/B2: 3.84975  Sterimol/B3: 4.84315
  Sterimol/B4: 7.30424  Sterimol/L: 14.5188 
 
 Surface and Volume Properties
  Accessible surface: 502.068  Positive charged surface: 432.751  Negative charged surface: 69.3175  Volume: 256.125
  Hydrophobic surface: 445.103  Hydrophilic surface: 56.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03050400
PUBCHEM-ZINC03704219