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PUBCHEM-ZINC06418453

 MMsINC code: MMs03719690
Type: Neutral
Formula: C25H25NO4
SMILES:   O(CCn1c2c(c3c1cccc3)cccc2)c1ccc(cc1)CC(OCC)C(O)=O
InChI:   InChI=1/C25H25NO4/c1-2-29-24(25(27)28)17-18-11-13-19(14-12-18)30-16-15-26-22-9-5-3-7-20(22)21-8-4-6-10-23(21)26/h3-14,24H,2,15-17H2,1H3,(H,27,28)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.1469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.478 g/mol  logS: -5.76091  SlogP: 5.17207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0731065  Sterimol/B1: 2.76558  Sterimol/B2: 2.99515  Sterimol/B3: 5.45917
  Sterimol/B4: 8.67057  Sterimol/L: 18.6376 
 
 Surface and Volume Properties
  Accessible surface: 717.44  Positive charged surface: 426.131  Negative charged surface: 279.394  Volume: 399.875
  Hydrophobic surface: 596.659  Hydrophilic surface: 120.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules


MMs03719691
PUBCHEM-ZINC06418453