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CHEMBLOCK-ZINC04698075

 MMsINC code: MMs00570611
Type: Neutral
Formula: C23H29NO3
SMILES:   O(CCN1C(=O)C(CC1=O)Cc1ccccc1)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C23H29NO3/c25-21-12-20(11-16-4-2-1-3-5-16)22(26)24(21)6-7-27-23-13-17-8-18(14-23)10-19(9-17)15-23/h1-5,17-20H,6-15H2/t17-,18+,19-,20-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.489 g/mol  logS: -4.63016  SlogP: 3.58957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14304  Sterimol/B1: 2.40347  Sterimol/B2: 3.25132  Sterimol/B3: 4.95068
  Sterimol/B4: 9.54523  Sterimol/L: 14.5702 
 
 Surface and Volume Properties
  Accessible surface: 586.792  Positive charged surface: 413.873  Negative charged surface: 172.919  Volume: 363
  Hydrophobic surface: 528.759  Hydrophilic surface: 58.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.