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CHEMBLOCK-ZINC06658133

 MMsINC code: MMs00581605
Type: Neutral
Formula: C15H17NO5
SMILES:   O1c2cc(ccc2OC1)C1N(CC)C(=O)CCC1C(O)=O
InChI:   InChI=1/C15H17NO5/c1-2-16-13(17)6-4-10(15(18)19)14(16)9-3-5-11-12(7-9)21-8-20-11/h3,5,7,10,14H,2,4,6,8H2,1H3,(H,18,19)/t10-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.3612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.303 g/mol  logS: -1.69218  SlogP: 1.895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167809  Sterimol/B1: 2.29553  Sterimol/B2: 2.49575  Sterimol/B3: 5.469
  Sterimol/B4: 8.81185  Sterimol/L: 13.6059 
 
 Surface and Volume Properties
  Accessible surface: 480.059  Positive charged surface: 325.462  Negative charged surface: 154.597  Volume: 259.625
  Hydrophobic surface: 297.863  Hydrophilic surface: 182.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00581606
CHEMBLOCK-ZINC06658133