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PUBCHEM-ZINC06379622

 MMsINC code: MMs03692929
Type: Ionized
Formula: C24H38NO3+
SMILES:   OC1C2(CC(=O)CC1(C[NH+](C2)CC(C)C)C(O)CCCC)Cc1ccccc1
InChI:   InChI=1/C24H37NO3/c1-4-5-11-21(27)24-14-20(26)13-23(22(24)28,12-19-9-7-6-8-10-19)16-25(17-24)15-18(2)3/h6-10,18,21-22,27-28H,4-5,11-17H2,1-3H3/p+1/t21-,22-,23+,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.6204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.572 g/mol  logS: -3.47315  SlogP: 2.03127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102531  Sterimol/B1: 3.37644  Sterimol/B2: 4.84518  Sterimol/B3: 4.85519
  Sterimol/B4: 6.67847  Sterimol/L: 18.8786 
 
 Surface and Volume Properties
  Accessible surface: 673.855  Positive charged surface: 488.583  Negative charged surface: 185.272  Volume: 416.125
  Hydrophobic surface: 529.433  Hydrophilic surface: 144.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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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Parent related molecule:


MMs03692928
PUBCHEM-ZINC06379622