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ENAMINE-ZINC05342098

 MMsINC code: MMs01608030
Type: Neutral
Formula: C18H21N3O6
SMILES:   O1c2c(cc([N+](=O)[O-])cc2CN2C(=O)C3(NC2=O)CCCCC3C)COC1
InChI:   InChI=1/C18H21N3O6/c1-11-4-2-3-5-18(11)16(22)20(17(23)19-18)8-12-6-14(21(24)25)7-13-9-26-10-27-15(12)13/h6-7,11H,2-5,8-10H2,1H3,(H,19,23)/t11-,18+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.9287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.381 g/mol  logS: -4.28645  SlogP: 2.9948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175178  Sterimol/B1: 2.07479  Sterimol/B2: 5.13154  Sterimol/B3: 6.34598
  Sterimol/B4: 6.78826  Sterimol/L: 14.0627 
 
 Surface and Volume Properties
  Accessible surface: 567.344  Positive charged surface: 360.457  Negative charged surface: 206.887  Volume: 327.625
  Hydrophobic surface: 358.325  Hydrophilic surface: 209.019
 
 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.