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NCID-ZINC01646672

 MMsINC code: MMs02287313
Type: Neutral
Formula: C17H27NO3
SMILES:   O(C(=O)C(C(O)CC)c1ccccc1)CCN(CC)CC
InChI:   InChI=1/C17H27NO3/c1-4-15(19)16(14-10-8-7-9-11-14)17(20)21-13-12-18(5-2)6-3/h7-11,15-16,19H,4-6,12-13H2,1-3H3/t15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.8464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.407 g/mol  logS: -2.58139  SlogP: 2.4261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146277  Sterimol/B1: 2.03018  Sterimol/B2: 3.75341  Sterimol/B3: 4.04682
  Sterimol/B4: 7.53845  Sterimol/L: 14.884 
 
 Surface and Volume Properties
  Accessible surface: 561.698  Positive charged surface: 392.14  Negative charged surface: 169.557  Volume: 311.625
  Hydrophobic surface: 441.218  Hydrophilic surface: 120.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02287314
NCID-ZINC01646672