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ACROSORGANICS-ZINC02384762

 MMsINC code: MMs00013487
Type: Neutral
Formula: C24H27NO6
SMILES:   O(C(C)(C)C)C(=O)CCC(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)C(O)=O
InChI:   InChI=1/C24H27NO6/c1-24(2,3)31-21(26)13-12-20(22(27)28)25-23(29)30-14-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,19-20H,12-14H2,1-3H3,(H,25,29)(H,27,28)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.1168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.481 g/mol  logS: -5.56197  SlogP: 4.1002  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0904517  Sterimol/B1: 4.4692  Sterimol/B2: 4.82873  Sterimol/B3: 4.93446
  Sterimol/B4: 6.38135  Sterimol/L: 19.9428 
 
 Surface and Volume Properties
  Accessible surface: 747.168  Positive charged surface: 449.363  Negative charged surface: 288.77  Volume: 409.75
  Hydrophobic surface: 541.755  Hydrophilic surface: 205.413
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00013488
ACROSORGANICS-ZINC02384762