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PUBCHEM-ZINC02062950

 MMsINC code: MMs02868055
Type: Neutral
Formula: C28H31NO4
SMILES:   O=C1N(CCCCCC(OCCCC)=O)C(=O)C2C1C1c3c(C2c2c1cccc2)cccc3
InChI:   InChI=1/C28H31NO4/c1-2-3-17-33-22(30)15-5-4-10-16-29-27(31)25-23-18-11-6-7-12-19(18)24(26(25)28(29)32)21-14-9-8-13-20(21)23/h6-9,11-14,23-26H,2-5,10,15-17H2,1H3/t23-,24+,25-,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.559 g/mol  logS: -5.29849  SlogP: 4.7823  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0362346  Sterimol/B1: 4.06655  Sterimol/B2: 4.08793  Sterimol/B3: 5.08797
  Sterimol/B4: 5.52734  Sterimol/L: 24.6002 
 
 Surface and Volume Properties
  Accessible surface: 784.818  Positive charged surface: 521.379  Negative charged surface: 263.439  Volume: 441.375
  Hydrophobic surface: 654.437  Hydrophilic surface: 130.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.