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PUBCHEM-ZINC02694621

 MMsINC code: MMs02911040
Type: Neutral
Formula: C16H27NO4
SMILES:   O(C(CC)c1ccccc1)CC(O)CN(CCO)CCO
InChI:   InChI=1/C16H27NO4/c1-2-16(14-6-4-3-5-7-14)21-13-15(20)12-17(8-10-18)9-11-19/h3-7,15-16,18-20H,2,8-13H2,1H3/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.9978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.395 g/mol  logS: -1.32033  SlogP: 0.8973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0846194  Sterimol/B1: 2.33694  Sterimol/B2: 2.97554  Sterimol/B3: 4.22
  Sterimol/B4: 8.13056  Sterimol/L: 15.3607 
 
 Surface and Volume Properties
  Accessible surface: 591.606  Positive charged surface: 440.033  Negative charged surface: 151.572  Volume: 307.875
  Hydrophobic surface: 450.303  Hydrophilic surface: 141.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02911041
PUBCHEM-ZINC02694621