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PUBCHEM-ZINC03785759

 MMsINC code: MMs03076123
Type: Neutral
Formula: C16H21NO5
SMILES:   O(C(=O)c1cc(ccc1)C)C1CN2C(C(O)C1O)C(O)CC2
InChI:   InChI=1/C16H21NO5/c1-9-3-2-4-10(7-9)16(21)22-12-8-17-6-5-11(18)13(17)15(20)14(12)19/h2-4,7,11-15,18-20H,5-6,8H2,1H3/t11-,12-,13+,14+,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.8877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.346 g/mol  logS: -2.03025  SlogP: -0.30898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613502  Sterimol/B1: 2.51282  Sterimol/B2: 3.21919  Sterimol/B3: 4.46217
  Sterimol/B4: 5.88318  Sterimol/L: 16.3713 
 
 Surface and Volume Properties
  Accessible surface: 547.908  Positive charged surface: 380.88  Negative charged surface: 167.028  Volume: 287.625
  Hydrophobic surface: 401.889  Hydrophilic surface: 146.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.