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PUBCHEM-ZINC02007965

 MMsINC code: MMs02847360
Type: Neutral
Formula: C19H27NO3
SMILES:   O(C(=O)C(O)(C1CCCC1)c1ccccc1)C1CCN(CC1)C
InChI:   InChI=1/C19H27NO3/c1-20-13-11-17(12-14-20)23-18(21)19(22,16-9-5-6-10-16)15-7-3-2-4-8-15/h2-4,7-8,16-17,22H,5-6,9-14H2,1H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.1771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.429 g/mol  logS: -3.67349  SlogP: 3.0133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0792151  Sterimol/B1: 3.6873  Sterimol/B2: 3.72267  Sterimol/B3: 5.53284
  Sterimol/B4: 6.15051  Sterimol/L: 14.5732 
 
 Surface and Volume Properties
  Accessible surface: 578.442  Positive charged surface: 439.532  Negative charged surface: 138.911  Volume: 325.125
  Hydrophobic surface: 537.898  Hydrophilic surface: 40.544
 
 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


MMs02847361
PUBCHEM-ZINC02007965