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ACROSORGANICS-ZINC04262327

 MMsINC code: MMs00017426
Type: Neutral
Formula: C25H21NO4
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC1(Cc2c(C1)cccc2)C(O)=O
InChI:   InChI=1/C25H21NO4/c27-23(28)25(13-16-7-1-2-8-17(16)14-25)26-24(29)30-15-22-20-11-5-3-9-18(20)19-10-4-6-12-21(19)22/h1-12,22H,13-15H2,(H,26,29)(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.446 g/mol  logS: -6.10172  SlogP: 4.14724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0923566  Sterimol/B1: 2.26148  Sterimol/B2: 5.28672  Sterimol/B3: 6.21372
  Sterimol/B4: 7.12441  Sterimol/L: 17.5178 
 
 Surface and Volume Properties
  Accessible surface: 673.079  Positive charged surface: 381.495  Negative charged surface: 282.054  Volume: 379
  Hydrophobic surface: 562.916  Hydrophilic surface: 110.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00017427
ACROSORGANICS-ZINC04262327