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PUBCHEM-ZINC00608118

 MMsINC code: MMs02711718
Type: Neutral
Formula: C30H31NO3
SMILES:   O(CCN1CCCC1)c1ccc(cc1)C(=O)C=1c2c(CCC=1c1ccc(OC)cc1)cccc2
InChI:   InChI=1/C30H31NO3/c1-33-25-13-8-23(9-14-25)28-17-12-22-6-2-3-7-27(22)29(28)30(32)24-10-15-26(16-11-24)34-21-20-31-18-4-5-19-31/h2-3,6-11,13-16H,4-5,12,17-21H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.582 g/mol  logS: -6.99431  SlogP: 5.90967  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0914159  Sterimol/B1: 2.519  Sterimol/B2: 3.52886  Sterimol/B3: 4.61025
  Sterimol/B4: 13.0487  Sterimol/L: 18.5556 
 
 Surface and Volume Properties
  Accessible surface: 772.955  Positive charged surface: 552.752  Negative charged surface: 220.202  Volume: 459.75
  Hydrophobic surface: 742.315  Hydrophilic surface: 30.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02711719
PUBCHEM-ZINC00608118