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IBS-ZINC02119129

 MMsINC code: MMs01789684
Type: Neutral
Formula: C23H31NO3
SMILES:   O1C2C(C(CNC(C)c3ccccc3)C1=O)C(O)C1(C(C2)=CCCC1C)C
InChI:   InChI=1/C23H31NO3/c1-14-8-7-11-17-12-19-20(21(25)23(14,17)3)18(22(26)27-19)13-24-15(2)16-9-5-4-6-10-16/h4-6,9-11,14-15,18-21,24-25H,7-8,12-13H2,1-3H3/t14-,15+,18+,19-,20-,21-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.505 g/mol  logS: -3.72071  SlogP: 3.7177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123738  Sterimol/B1: 2.11246  Sterimol/B2: 3.12304  Sterimol/B3: 4.99579
  Sterimol/B4: 7.17634  Sterimol/L: 17.2862 
 
 Surface and Volume Properties
  Accessible surface: 606.188  Positive charged surface: 398.969  Negative charged surface: 207.218  Volume: 378.125
  Hydrophobic surface: 456.471  Hydrophilic surface: 149.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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


MMs01789685
IBS-ZINC02119129