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NCID-ZINC05104028

 MMsINC code: MMs02440357
Type: Neutral
Formula: C30H35NO3
SMILES:   O1c2c(ccc(OC)c2)C(C(C1(C)C)c1ccccc1)c1ccc(OCCN2CCCC2)cc1
InChI:   InChI=1/C30H35NO3/c1-30(2)29(23-9-5-4-6-10-23)28(26-16-15-25(32-3)21-27(26)34-30)22-11-13-24(14-12-22)33-20-19-31-17-7-8-18-31/h4-6,9-16,21,28-29H,7-8,17-20H2,1-3H3/t28-,29+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=203.497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.614 g/mol  logS: -6.17097  SlogP: 6.2565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0680176  Sterimol/B1: 2.68503  Sterimol/B2: 4.44904  Sterimol/B3: 5.69303
  Sterimol/B4: 9.014  Sterimol/L: 19.6403 
 
 Surface and Volume Properties
  Accessible surface: 753.097  Positive charged surface: 550.198  Negative charged surface: 202.899  Volume: 464
  Hydrophobic surface: 708.2  Hydrophilic surface: 44.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs02440358
NCID-ZINC05104028