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PUBCHEM-ZINC05514046

 MMsINC code: MMs03293766
Type: Neutral
Formula: C15H21NO4
SMILES:   OC1c2c(ccc(O)c2)C(N(C1)C)C(OCCCC)=O
InChI:   InChI=1/C15H21NO4/c1-3-4-7-20-15(19)14-11-6-5-10(17)8-12(11)13(18)9-16(14)2/h5-6,8,13-14,17-18H,3-4,7,9H2,1-2H3/t13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.1918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.336 g/mol  logS: -2.26661  SlogP: 1.9464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407986  Sterimol/B1: 2.76202  Sterimol/B2: 3.18936  Sterimol/B3: 5.57624
  Sterimol/B4: 6.04253  Sterimol/L: 15.3898 
 
 Surface and Volume Properties
  Accessible surface: 522.025  Positive charged surface: 382.129  Negative charged surface: 139.897  Volume: 272.625
  Hydrophobic surface: 379.35  Hydrophilic surface: 142.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.