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OAKWOOD-ZINC04290848

 MMsINC code: MMs02551460
Type: Neutral
Formula: C16H17NO5
SMILES:   O(C)c1cc(C(O)Cc2ccccc2)c([N+](=O)[O-])cc1OC
InChI:   InChI=1/C16H17NO5/c1-21-15-9-12(13(17(19)20)10-16(15)22-2)14(18)8-11-6-4-3-5-7-11/h3-7,9-10,14,18H,8H2,1-2H3/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=119.041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.314 g/mol  logS: -3.87626  SlogP: 2.98357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0279789  Sterimol/B1: 2.29961  Sterimol/B2: 2.89667  Sterimol/B3: 2.90718
  Sterimol/B4: 8.7942  Sterimol/L: 16.1599 
 
 Surface and Volume Properties
  Accessible surface: 529.83  Positive charged surface: 333.452  Negative charged surface: 196.378  Volume: 280.875
  Hydrophobic surface: 427.006  Hydrophilic surface: 102.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.