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FDA-ZINC03799072

 MMsINC code: MMs01725912
Type: Ionized
Formula: C25H38NO4+
SMILES:   Oc1ccc(cc1CO)C(O)C[NH2+]CCCCCCOCCCCc1ccccc1
InChI:   InChI=1/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2/p+1/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.2345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.582 g/mol  logS: -3.8036  SlogP: 3.44307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0128544  Sterimol/B1: 2.9851  Sterimol/B2: 4.11527  Sterimol/B3: 4.26996
  Sterimol/B4: 4.7199  Sterimol/L: 29.2609 
 
 Surface and Volume Properties
  Accessible surface: 849.833  Positive charged surface: 643.868  Negative charged surface: 205.965  Volume: 446
  Hydrophobic surface: 683.922  Hydrophilic surface: 165.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01725911
FDA-ZINC03799072