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PUBCHEM-ZINC05844666

 MMsINC code: MMs03412855
Type: Neutral
Formula: C27H23NO3
SMILES:   Oc1c2c(c3n(c(C)c(c3c1)C(OCC)=O)-c1ccc(cc1)C)cc1c(c2)cccc1
InChI:   InChI=1/C27H23NO3/c1-4-31-27(30)25-17(3)28(20-11-9-16(2)10-12-20)26-22-14-19-8-6-5-7-18(19)13-21(22)24(29)15-23(25)26/h5-15,29H,4H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.485 g/mol  logS: -8.28271  SlogP: 6.43604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546193  Sterimol/B1: 2.0778  Sterimol/B2: 5.00478  Sterimol/B3: 6.0232
  Sterimol/B4: 7.59245  Sterimol/L: 17.6206 
 
 Surface and Volume Properties
  Accessible surface: 687.456  Positive charged surface: 391.208  Negative charged surface: 267.632  Volume: 405.625
  Hydrophobic surface: 584.655  Hydrophilic surface: 102.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.