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NCID-ZINC01666332

 MMsINC code: MMs02302533
Type: Neutral
Formula: C20H27NO3
SMILES:   O(CCOCC)c1ccccc1C(NCCO)Cc1ccccc1
InChI:   InChI=1/C20H27NO3/c1-2-23-14-15-24-20-11-7-6-10-18(20)19(21-12-13-22)16-17-8-4-3-5-9-17/h3-11,19,21-22H,2,12-16H2,1H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.2196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.44 g/mol  logS: -3.27244  SlogP: 3.06307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152539  Sterimol/B1: 3.30161  Sterimol/B2: 4.59199  Sterimol/B3: 5.28554
  Sterimol/B4: 8.86975  Sterimol/L: 13.9729 
 
 Surface and Volume Properties
  Accessible surface: 619.403  Positive charged surface: 445.706  Negative charged surface: 173.697  Volume: 348.875
  Hydrophobic surface: 546.024  Hydrophilic surface: 73.379
 
 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


MMs02302534
NCID-ZINC01666332