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ENAMINE-ZINC00246456

 MMsINC code: MMs01227580
Type: Neutral
Formula: C17H29NO2
SMILES:   O(CC(O)CN(CC)CC)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C17H29NO2/c1-6-18(7-2)12-15(19)13-20-16-10-8-14(9-11-16)17(3,4)5/h8-11,15,19H,6-7,12-13H2,1-5H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.7369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.424 g/mol  logS: -3.80461  SlogP: 3.0656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468911  Sterimol/B1: 2.36808  Sterimol/B2: 3.05292  Sterimol/B3: 3.89693
  Sterimol/B4: 6.13021  Sterimol/L: 17.3568 
 
 Surface and Volume Properties
  Accessible surface: 580.226  Positive charged surface: 416.178  Negative charged surface: 164.048  Volume: 311.375
  Hydrophobic surface: 444.307  Hydrophilic surface: 135.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01227581
ENAMINE-ZINC00246456