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PUBCHEM-ZINC03893458

 MMsINC code: MMs03083561
Type: Neutral
Formula: C15H25NO3
SMILES:   O(CC(O)CNC(CC)CO)c1ccc(cc1C)C
InChI:   InChI=1/C15H25NO3/c1-4-13(9-17)16-8-14(18)10-19-15-6-5-11(2)7-12(15)3/h5-7,13-14,16-18H,4,8-10H2,1-3H3/t13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.369 g/mol  logS: -1.96049  SlogP: 1.40364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0657269  Sterimol/B1: 2.30329  Sterimol/B2: 3.53212  Sterimol/B3: 5.16554
  Sterimol/B4: 6.01613  Sterimol/L: 16.9014 
 
 Surface and Volume Properties
  Accessible surface: 561.715  Positive charged surface: 410.333  Negative charged surface: 151.383  Volume: 284.375
  Hydrophobic surface: 448.674  Hydrophilic surface: 113.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03083562
PUBCHEM-ZINC03893458