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PUBCHEM-ZINC03062824

 MMsINC code: MMs02988365
Type: Neutral
Formula: C25H29NO4
SMILES:   OC=1CC(CC(=O)C=1C(C1C(=O)CC(CC1=O)(C)C)c1c2c([nH]c1)cccc2)(C
)C
InChI:   InChI=1/C25H29NO4/c1-24(2)9-17(27)22(18(28)10-24)21(15-13-26-16-8-6-5-7-14(15)16)23-19(29)11-25(3,4)12-20(23)30/h5-8,13,21-22,26,29H,9-12H2,1-4H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.51 g/mol  logS: -4.81417  SlogP: 5.0271  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.191124  Sterimol/B1: 3.92402  Sterimol/B2: 4.14967  Sterimol/B3: 4.64316
  Sterimol/B4: 9.47732  Sterimol/L: 14.5488 
 
 Surface and Volume Properties
  Accessible surface: 633  Positive charged surface: 393.943  Negative charged surface: 238.409  Volume: 393.625
  Hydrophobic surface: 458.252  Hydrophilic surface: 174.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02988366
PUBCHEM-ZINC03062824


MMs02988367
PUBCHEM-ZINC03062824