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NCID-ZINC01640535

 MMsINC code: MMs02282553
Type: Neutral
Formula: C15H21NO3
SMILES:   O(C(OCC)=O)C1(CCN(CC1)C)c1ccccc1
InChI:   InChI=1/C15H21NO3/c1-3-18-14(17)19-15(9-11-16(2)12-10-15)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.7853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.337 g/mol  logS: -2.62091  SlogP: 3.0921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162241  Sterimol/B1: 2.38782  Sterimol/B2: 3.50766  Sterimol/B3: 3.69176
  Sterimol/B4: 9.63292  Sterimol/L: 12.9235 
 
 Surface and Volume Properties
  Accessible surface: 506.766  Positive charged surface: 379.527  Negative charged surface: 127.239  Volume: 267
  Hydrophobic surface: 455.365  Hydrophilic surface: 51.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02282554
NCID-ZINC01640535