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PUBCHEM-ZINC02038035

 MMsINC code: MMs02862377
Type: Neutral
Formula: C15H24N2O3
SMILES:   O(C(=O)c1ccc(NCCC)cc1)CC(O)CN(C)C
InChI:   InChI=1/C15H24N2O3/c1-4-9-16-13-7-5-12(6-8-13)15(19)20-11-14(18)10-17(2)3/h5-8,14,16,18H,4,9-11H2,1-3H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.0095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.368 g/mol  logS: -1.7874  SlogP: 1.5878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0221571  Sterimol/B1: 2.12052  Sterimol/B2: 3.36279  Sterimol/B3: 3.50478
  Sterimol/B4: 7.15519  Sterimol/L: 19.5056 
 
 Surface and Volume Properties
  Accessible surface: 591.031  Positive charged surface: 452.152  Negative charged surface: 138.879  Volume: 291.625
  Hydrophobic surface: 465.553  Hydrophilic surface: 125.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02862378
PUBCHEM-ZINC02038035