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SIAL-ZINC04529953

 MMsINC code: MMs03917296
Type: Neutral
Formula: C15H23NO3
SMILES:   O1CCN(CC1)CC(O)COCc1ccc(cc1)C
InChI:   InChI=1/C15H23NO3/c1-13-2-4-14(5-3-13)11-19-12-15(17)10-16-6-8-18-9-7-16/h2-5,15,17H,6-12H2,1H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.1262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.353 g/mol  logS: -1.96183  SlogP: 1.47112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053896  Sterimol/B1: 2.85576  Sterimol/B2: 3.32021  Sterimol/B3: 4.26056
  Sterimol/B4: 5.16407  Sterimol/L: 18.0261 
 
 Surface and Volume Properties
  Accessible surface: 557.587  Positive charged surface: 421.947  Negative charged surface: 135.64  Volume: 275.125
  Hydrophobic surface: 488.198  Hydrophilic surface: 69.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03917297
SIAL-ZINC04529953