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CHEMBLOCK-ZINC01421269

 MMsINC code: MMs00518566
Type: Neutral
Formula: C23H29NO3
SMILES:   O1CCC(CC1)(C(=O)NC(CCc1ccccc1)C)c1ccc(OC)cc1
InChI:   InChI=1/C23H29NO3/c1-18(8-9-19-6-4-3-5-7-19)24-22(25)23(14-16-27-17-15-23)20-10-12-21(26-2)13-11-20/h3-7,10-13,18H,8-9,14-17H2,1-2H3,(H,24,25)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.9647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.489 g/mol  logS: -4.44535  SlogP: 3.88087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183758  Sterimol/B1: 2.29195  Sterimol/B2: 5.57563  Sterimol/B3: 6.74865
  Sterimol/B4: 7.4951  Sterimol/L: 16.8475 
 
 Surface and Volume Properties
  Accessible surface: 645.303  Positive charged surface: 450.833  Negative charged surface: 194.47  Volume: 379.125
  Hydrophobic surface: 588.641  Hydrophilic surface: 56.662
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.