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ENAMINE-ZINC06790339

 MMsINC code: MMs01699458
Type: Neutral
Formula: C17H29NO4
SMILES:   O(CC(O)CNCCCO)c1ccc(OC)cc1C(C)(C)C
InChI:   InChI=1/C17H29NO4/c1-17(2,3)15-10-14(21-4)6-7-16(15)22-12-13(20)11-18-8-5-9-19/h6-7,10,13,18-20H,5,8-9,11-12H2,1-4H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.1057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.422 g/mol  logS: -2.7554  SlogP: 1.7044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359799  Sterimol/B1: 2.57234  Sterimol/B2: 3.55377  Sterimol/B3: 3.69067
  Sterimol/B4: 8.10151  Sterimol/L: 19.3024 
 
 Surface and Volume Properties
  Accessible surface: 617.479  Positive charged surface: 473.911  Negative charged surface: 143.568  Volume: 325.625
  Hydrophobic surface: 450.773  Hydrophilic surface: 166.706
 
 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


MMs01699459
ENAMINE-ZINC06790339