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PUBCHEM-ZINC03760522

 MMsINC code: MMs03073219
Type: Neutral
Formula: C23H29NO3
SMILES:   O(CC)c1cc(ccc1)C(N1CCC(CC1)C(O)=O)c1cc(cc(c1)C)C
InChI:   InChI=1/C23H29NO3/c1-4-27-21-7-5-6-19(15-21)22(20-13-16(2)12-17(3)14-20)24-10-8-18(9-11-24)23(25)26/h5-7,12-15,18,22H,4,8-11H2,1-3H3,(H,25,26)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.2953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.489 g/mol  logS: -4.65436  SlogP: 4.68364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170398  Sterimol/B1: 3.62024  Sterimol/B2: 4.73453  Sterimol/B3: 5.43527
  Sterimol/B4: 8.5469  Sterimol/L: 17.248 
 
 Surface and Volume Properties
  Accessible surface: 666.86  Positive charged surface: 458.567  Negative charged surface: 208.293  Volume: 378.375
  Hydrophobic surface: 547.342  Hydrophilic surface: 119.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.