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COMGENEX-ZINC06710205

 MMsINC code: MMs01190843
Type: Tautomer
Formula: C25H23NO3
SMILES:   O(C)c1ccccc1C(CC(O)=O)c1c2c(n(c1)Cc1ccccc1)cccc2
InChI:   InChI=1/C25H23NO3/c1-29-24-14-8-6-12-20(24)21(15-25(27)28)22-17-26(16-18-9-3-2-4-10-18)23-13-7-5-11-19(22)23/h2-14,17,21H,15-16H2,1H3,(H,27,28)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.8644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.463 g/mol  logS: -4.94232  SlogP: 5.5712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193944  Sterimol/B1: 4.32348  Sterimol/B2: 5.02395  Sterimol/B3: 5.88905
  Sterimol/B4: 6.41622  Sterimol/L: 16.0164 
 
 Surface and Volume Properties
  Accessible surface: 657.065  Positive charged surface: 408.111  Negative charged surface: 246.428  Volume: 384.875
  Hydrophobic surface: 562.298  Hydrophilic surface: 94.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1
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Parent related molecule:


MMs01190842
COMGENEX-ZINC06710205