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NCID-ZINC05393059

 MMsINC code: MMs02458570
Type: Neutral
Formula: C23H26N2O6
SMILES:   Oc1c2c(C(=O)c3c(cccc3)C2=O)c(O)cc1N(CCC(OCC)=O)CCN(C)C
InChI:   InChI=1/C23H26N2O6/c1-4-31-18(27)9-10-25(12-11-24(2)3)16-13-17(26)19-20(23(16)30)22(29)15-8-6-5-7-14(15)21(19)28/h5-8,13,26,30H,4,9-12H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.469 g/mol  logS: -3.6037  SlogP: 2.1944  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0988959  Sterimol/B1: 2.58656  Sterimol/B2: 3.81342  Sterimol/B3: 5.70808
  Sterimol/B4: 10.1548  Sterimol/L: 19.9775 
 
 Surface and Volume Properties
  Accessible surface: 719.512  Positive charged surface: 513.409  Negative charged surface: 206.104  Volume: 400.875
  Hydrophobic surface: 513.461  Hydrophilic surface: 206.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02458571
NCID-ZINC05393059