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BACHEM-ZINC04208799

 MMsINC code: MMs00484659
Type: Neutral
Formula: C25H23NO4
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(CCc1ccccc1)C(O)=O
InChI:   InChI=1/C25H23NO4/c27-24(28)23(15-14-17-8-2-1-3-9-17)26-25(29)30-16-22-20-12-6-4-10-18(20)19-11-5-7-13-21(19)22/h1-13,22-23H,14-16H2,(H,26,29)(H,27,28)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.1365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.462 g/mol  logS: -6.11962  SlogP: 4.61107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359696  Sterimol/B1: 3.31384  Sterimol/B2: 3.65627  Sterimol/B3: 4.32983
  Sterimol/B4: 8.63028  Sterimol/L: 19.5004 
 
 Surface and Volume Properties
  Accessible surface: 707.73  Positive charged surface: 391.722  Negative charged surface: 305.779  Volume: 391.125
  Hydrophobic surface: 579.683  Hydrophilic surface: 128.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00484660
BACHEM-ZINC04208799