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PUBCHEM-ZINC02941326

 MMsINC code: MMs02963702
Type: Neutral
Formula: C17H29NO4
SMILES:   O(CC(O)CN(CCO)CCO)c1ccccc1C(C)(C)C
InChI:   InChI=1/C17H29NO4/c1-17(2,3)15-6-4-5-7-16(15)22-13-14(21)12-18(8-10-19)9-11-20/h4-7,14,19-21H,8-13H2,1-3H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.422 g/mol  logS: -2.43166  SlogP: 1.0104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104492  Sterimol/B1: 2.95735  Sterimol/B2: 4.14807  Sterimol/B3: 4.19537
  Sterimol/B4: 7.20905  Sterimol/L: 14.5411 
 
 Surface and Volume Properties
  Accessible surface: 589.218  Positive charged surface: 446.489  Negative charged surface: 142.729  Volume: 324.125
  Hydrophobic surface: 423.364  Hydrophilic surface: 165.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02963703
PUBCHEM-ZINC02941326