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NCID-ZINC01692271

 MMsINC code: MMs02324050
Type: Neutral
Formula: C27H31NO3
SMILES:   OC1CC2=CCC3C(CCC4(C3Cc3c4nc4c(cccc4)c3C(O)=O)C)C2(CC1)C
InChI:   InChI=1/C27H31NO3/c1-26-11-9-16(29)13-15(26)7-8-17-20(26)10-12-27(2)21(17)14-19-23(25(30)31)18-5-3-4-6-22(18)28-24(19)27/h3-7,16-17,20-21,29H,8-14H2,1-2H3,(H,30,31)/t16-,17-,20+,21-,26+,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.549 g/mol  logS: -5.78922  SlogP: 5.27037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0725015  Sterimol/B1: 2.29283  Sterimol/B2: 4.13499  Sterimol/B3: 5.66164
  Sterimol/B4: 5.99523  Sterimol/L: 18.2672 
 
 Surface and Volume Properties
  Accessible surface: 641.739  Positive charged surface: 421.135  Negative charged surface: 215.394  Volume: 407.375
  Hydrophobic surface: 461.963  Hydrophilic surface: 179.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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


MMs02324051
NCID-ZINC01692271