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FDA-ZINC03799072

 MMsINC code: MMs01725911
Type: Neutral
Formula: C25H37NO4
SMILES:   Oc1ccc(cc1CO)C(O)CNCCCCCCOCCCCc1ccccc1
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/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.9597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.574 g/mol  logS: -3.82799  SlogP: 4.46927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0136495  Sterimol/B1: 2.81629  Sterimol/B2: 4.11644  Sterimol/B3: 4.16312
  Sterimol/B4: 5.16584  Sterimol/L: 29.0527 
 
 Surface and Volume Properties
  Accessible surface: 840.556  Positive charged surface: 617.194  Negative charged surface: 223.362  Volume: 441.5
  Hydrophobic surface: 681.167  Hydrophilic surface: 159.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs01725912
FDA-ZINC03799072