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PUBCHEM-ZINC05160886

 MMsINC code: MMs03216422
Type: Neutral
Formula: C27H25NO3
SMILES:   O1C2(c3cc(ccc3Oc3c2ccc(NC2CCCCC2)c3)C)c2c(cccc2)C1=O
InChI:   InChI=1/C27H25NO3/c1-17-11-14-24-23(15-17)27(21-10-6-5-9-20(21)26(29)31-27)22-13-12-19(16-25(22)30-24)28-18-7-3-2-4-8-18/h5-6,9-16,18,28H,2-4,7-8H2,1H3/t27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.0602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.501 g/mol  logS: -7.71528  SlogP: 6.61912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0729546  Sterimol/B1: 3.51808  Sterimol/B2: 3.89982  Sterimol/B3: 5.45081
  Sterimol/B4: 8.19542  Sterimol/L: 18.2005 
 
 Surface and Volume Properties
  Accessible surface: 680.349  Positive charged surface: 416.316  Negative charged surface: 264.033  Volume: 399
  Hydrophobic surface: 612.058  Hydrophilic surface: 68.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.