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PUBCHEM-ZINC02684799

 MMsINC code: MMs02909766
Type: Neutral
Formula: C15H23NO4
SMILES:   O(CC(O)CNC(CC)CO)c1ccc(cc1)C(=O)C
InChI:   InChI=1/C15H23NO4/c1-3-13(9-17)16-8-14(19)10-20-15-6-4-12(5-7-15)11(2)18/h4-7,13-14,16-17,19H,3,8-10H2,1-2H3/t13-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.8023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.352 g/mol  logS: -1.63837  SlogP: 0.9894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547307  Sterimol/B1: 2.415  Sterimol/B2: 2.79133  Sterimol/B3: 5.15767
  Sterimol/B4: 5.50826  Sterimol/L: 17.5525 
 
 Surface and Volume Properties
  Accessible surface: 569.229  Positive charged surface: 386.512  Negative charged surface: 182.717  Volume: 286.125
  Hydrophobic surface: 409.334  Hydrophilic surface: 159.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02909767
PUBCHEM-ZINC02684799