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CHEMBLOCK-ZINC00140334

 MMsINC code: MMs00501390
Type: Neutral
Formula: C16H21NO5
SMILES:   O(CC)c1cc(ccc1OCC)C1CNC(=O)C1C(OC)=O
InChI:   InChI=1/C16H21NO5/c1-4-21-12-7-6-10(8-13(12)22-5-2)11-9-17-15(18)14(11)16(19)20-3/h6-8,11,14H,4-5,9H2,1-3H3,(H,17,18)/t11-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.9575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.346 g/mol  logS: -2.53571  SlogP: 1.4866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198533  Sterimol/B1: 2.54903  Sterimol/B2: 3.61476  Sterimol/B3: 5.45218
  Sterimol/B4: 9.08913  Sterimol/L: 13.965 
 
 Surface and Volume Properties
  Accessible surface: 558.932  Positive charged surface: 417.118  Negative charged surface: 141.814  Volume: 292.625
  Hydrophobic surface: 392.411  Hydrophilic surface: 166.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.