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NANOSIN-ZINC04257465

 MMsINC code: MMs02205367
Type: Neutral
Formula: C30H40O4
SMILES:   O(C(=O)C1CC(CCC1)C(Oc1ccc(cc1)CCCCC)=O)c1ccc(cc1)CCCCC
InChI:   InChI=1/C30H40O4/c1-3-5-7-10-23-14-18-27(19-15-23)33-29(31)25-12-9-13-26(22-25)30(32)34-28-20-16-24(17-21-28)11-8-6-4-2/h14-21,25-26H,3-13,22H2,1-2H3/t25-,26+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.2452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.646 g/mol  logS: -9.72347  SlogP: 7.46934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0178554  Sterimol/B1: 2.4102  Sterimol/B2: 3.89778  Sterimol/B3: 4.15542
  Sterimol/B4: 8.33427  Sterimol/L: 30.8618 
 
 Surface and Volume Properties
  Accessible surface: 899.598  Positive charged surface: 633.929  Negative charged surface: 265.669  Volume: 492.625
  Hydrophobic surface: 799.08  Hydrophilic surface: 100.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.