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NCID-ZINC01691397

 MMsINC code: MMs02323491
Type: Neutral
Formula: C15H21NO3
SMILES:   O1C(C1C(OCCN(CC)CC)=O)c1ccccc1
InChI:   InChI=1/C15H21NO3/c1-3-16(4-2)10-11-18-15(17)14-13(19-14)12-8-6-5-7-9-12/h5-9,13-14H,3-4,10-11H2,1-2H3/t13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.337 g/mol  logS: -2.6104  SlogP: 2.107  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.220006  Sterimol/B1: 2.71149  Sterimol/B2: 2.84784  Sterimol/B3: 5.90877
  Sterimol/B4: 6.94484  Sterimol/L: 12.6969 
 
 Surface and Volume Properties
  Accessible surface: 502.138  Positive charged surface: 350.167  Negative charged surface: 151.972  Volume: 272.875
  Hydrophobic surface: 407.864  Hydrophilic surface: 94.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02323492
NCID-ZINC01691397