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NCID-ZINC05368292

 MMsINC code: MMs02454695
Type: Neutral
Formula: C18H37NO3
SMILES:   OC1CCC(NC1CO)CCCCCCCCCCC(O)C
InChI:   InChI=1/C18H37NO3/c1-15(21)10-8-6-4-2-3-5-7-9-11-16-12-13-18(22)17(14-20)19-16/h15-22H,2-14H2,1H3/t15-,16+,17+,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.1456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.498 g/mol  logS: -3.52785  SlogP: 2.742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0198797  Sterimol/B1: 2.74427  Sterimol/B2: 3.4008  Sterimol/B3: 4.0129
  Sterimol/B4: 4.53456  Sterimol/L: 23.2717 
 
 Surface and Volume Properties
  Accessible surface: 668.787  Positive charged surface: 562.551  Negative charged surface: 106.236  Volume: 349.75
  Hydrophobic surface: 496.243  Hydrophilic surface: 172.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02454696
NCID-ZINC05368292