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CHEMBRIDGE-ZINC00318208

 MMsINC code: MMs00608098
Type: Neutral
Formula: C18H21NO4
SMILES:   O(C(=O)C1CCCc2c1[nH]c1c2cccc1C(OCC)=O)CC
InChI:   InChI=1/C18H21NO4/c1-3-22-17(20)13-9-5-7-11-12-8-6-10-14(18(21)23-4-2)16(12)19-15(11)13/h5,7,9,14,19H,3-4,6,8,10H2,1-2H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.6486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.369 g/mol  logS: -4.08247  SlogP: 3.32757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342165  Sterimol/B1: 3.16434  Sterimol/B2: 3.18174  Sterimol/B3: 3.60206
  Sterimol/B4: 8.02203  Sterimol/L: 15.985 
 
 Surface and Volume Properties
  Accessible surface: 590.289  Positive charged surface: 415.638  Negative charged surface: 168.695  Volume: 307.375
  Hydrophobic surface: 474.006  Hydrophilic surface: 116.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.