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PUBCHEM-ZINC06357092

 MMsINC code: MMs03683418
Type: Neutral
Formula: C22H27NO3
SMILES:   O(CC)c1cc(ccc1)C(N1CC(CCC1)C(O)=O)c1ccccc1C
InChI:   InChI=1/C22H27NO3/c1-3-26-19-11-6-9-17(14-19)21(20-12-5-4-8-16(20)2)23-13-7-10-18(15-23)22(24)25/h4-6,8-9,11-12,14,18,21H,3,7,10,13,15H2,1-2H3,(H,24,25)/t18-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.3633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.462 g/mol  logS: -4.18044  SlogP: 4.37522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139576  Sterimol/B1: 3.15428  Sterimol/B2: 4.59761  Sterimol/B3: 5.74888
  Sterimol/B4: 7.60892  Sterimol/L: 17.502 
 
 Surface and Volume Properties
  Accessible surface: 632.237  Positive charged surface: 421.932  Negative charged surface: 210.305  Volume: 361.5
  Hydrophobic surface: 509.866  Hydrophilic surface: 122.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.