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ENAMINE-ZINC06906681

 MMsINC code: MMs01712388
Type: Neutral
Formula: C17H28N2O4
SMILES:   O(CC(O)CNC(CCCC(C)C)C)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C17H28N2O4/c1-13(2)6-4-7-14(3)18-11-16(20)12-23-17-9-5-8-15(10-17)19(21)22/h5,8-10,13-14,16,18,20H,4,6-7,11-12H2,1-3H3/t14-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.3337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.421 g/mol  logS: -4.70696  SlogP: 3.1389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560536  Sterimol/B1: 2.68194  Sterimol/B2: 2.88835  Sterimol/B3: 5.39639
  Sterimol/B4: 7.69772  Sterimol/L: 19.6101 
 
 Surface and Volume Properties
  Accessible surface: 644.669  Positive charged surface: 405.305  Negative charged surface: 239.364  Volume: 330.625
  Hydrophobic surface: 446.623  Hydrophilic surface: 198.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01712389
ENAMINE-ZINC06906681