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CHEMDIV-ZINC03664671

 MMsINC code: MMs00916014
Type: Neutral
Formula: C15H21NO3
SMILES:   OC(=O)C(NC(=O)CCCCC)Cc1ccccc1
InChI:   InChI=1/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.3453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.337 g/mol  logS: -3.34311  SlogP: 2.37877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0723781  Sterimol/B1: 3.49034  Sterimol/B2: 3.53508  Sterimol/B3: 4.95781
  Sterimol/B4: 6.85889  Sterimol/L: 14.8832 
 
 Surface and Volume Properties
  Accessible surface: 538.13  Positive charged surface: 355.225  Negative charged surface: 182.905  Volume: 273.375
  Hydrophobic surface: 397.071  Hydrophilic surface: 141.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00916015
CHEMDIV-ZINC03664671