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CHEMBRIDGE-ZINC03002662

 MMsINC code: MMs00750834
Type: Neutral
Formula: C27H27NO3
SMILES:   O(CC(=O)c1cc2CCCCc2cc1)c1ccccc1C(=O)NC(C)c1ccccc1
InChI:   InChI=1/C27H27NO3/c1-19(20-9-3-2-4-10-20)28-27(30)24-13-7-8-14-26(24)31-18-25(29)23-16-15-21-11-5-6-12-22(21)17-23/h2-4,7-10,13-17,19H,5-6,11-12,18H2,1H3,(H,28,30)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.517 g/mol  logS: -7.65199  SlogP: 5.41354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0217078  Sterimol/B1: 2.05152  Sterimol/B2: 3.1903  Sterimol/B3: 5.33222
  Sterimol/B4: 8.49189  Sterimol/L: 22.2498 
 
 Surface and Volume Properties
  Accessible surface: 741.934  Positive charged surface: 452.788  Negative charged surface: 289.146  Volume: 416.125
  Hydrophobic surface: 662.343  Hydrophilic surface: 79.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.