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MDPI-ZINC03847184

 MMsINC code: MMs02180634
Type: Neutral
Formula: C27H33NO5
SMILES:   O1C2CC3(N(CCCC3)C(C2)(c2cc(O)c(OC)cc2-c2cc(CCC1=O)ccc2O)C)C
InChI:   InChI=1/C27H33NO5/c1-26-10-4-5-11-28(26)27(2)16-18(15-26)33-25(31)9-7-17-6-8-22(29)20(12-17)19-13-24(32-3)23(30)14-21(19)27/h6,8,12-14,18,29-30H,4-5,7,9-11,15-16H2,1-3H3/t18-,26-,27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=241.126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.563 g/mol  logS: -5.4441  SlogP: 5.19647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145966  Sterimol/B1: 2.80146  Sterimol/B2: 4.70352  Sterimol/B3: 5.28125
  Sterimol/B4: 8.18752  Sterimol/L: 13.9038 
 
 Surface and Volume Properties
  Accessible surface: 623.765  Positive charged surface: 457.518  Negative charged surface: 164.218  Volume: 424.5
  Hydrophobic surface: 485.068  Hydrophilic surface: 138.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02180635
MDPI-ZINC03847184