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NCID-ZINC06001765

 MMsINC code: MMs02514198
Type: Neutral
Formula: C18H28N2O7
SMILES:   O1C(COC(=O)C(C)(C)C)C(O)CC(N2C=C(C)C(=O)NC2=O)C1OCC
InChI:   InChI=1/C18H28N2O7/c1-6-25-15-11(20-8-10(2)14(22)19-17(20)24)7-12(21)13(27-15)9-26-16(23)18(3,4)5/h8,11-13,15,21H,6-7,9H2,1-5H3,(H,19,22,24)/t11-,12-,13-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.6146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.429 g/mol  logS: -1.98614  SlogP: 0.9123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0806608  Sterimol/B1: 2.31732  Sterimol/B2: 3.36981  Sterimol/B3: 4.11023
  Sterimol/B4: 8.61644  Sterimol/L: 17.7257 
 
 Surface and Volume Properties
  Accessible surface: 633.532  Positive charged surface: 427.098  Negative charged surface: 206.435  Volume: 357.875
  Hydrophobic surface: 376.265  Hydrophilic surface: 257.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.