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NCID-ZINC05649242

 MMsINC code: MMs02483452
Type: Neutral
Formula: C26H33NO4
SMILES:   O(C(=O)C(C)(C)C)c1cc2c(cc1OC(=O)C(C)(C)C)CCNCC2c1ccccc1
InChI:   InChI=1/C26H33NO4/c1-25(2,3)23(28)30-21-14-18-12-13-27-16-20(17-10-8-7-9-11-17)19(18)15-22(21)31-24(29)26(4,5)6/h7-11,14-15,20,27H,12-13,16H2,1-6H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.553 g/mol  logS: -4.93084  SlogP: 4.86717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169005  Sterimol/B1: 2.97129  Sterimol/B2: 3.35703  Sterimol/B3: 6.53442
  Sterimol/B4: 8.67674  Sterimol/L: 14.2156 
 
 Surface and Volume Properties
  Accessible surface: 699.652  Positive charged surface: 467.566  Negative charged surface: 232.086  Volume: 431.625
  Hydrophobic surface: 538.473  Hydrophilic surface: 161.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02483453
NCID-ZINC05649242