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NCID-ZINC01693014

 MMsINC code: MMs02324619
Type: Neutral
Formula: C22H27NO3
SMILES:   O(C(C)C1N(CCCC1)C)C(=O)C(O)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H27NO3/c1-17(20-15-9-10-16-23(20)2)26-21(24)22(25,18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-8,11-14,17,20,25H,9-10,15-16H2,1-2H3/t17-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.462 g/mol  logS: -4.31122  SlogP: 3.65  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163187  Sterimol/B1: 2.12179  Sterimol/B2: 3.83627  Sterimol/B3: 4.42032
  Sterimol/B4: 8.84657  Sterimol/L: 15.666 
 
 Surface and Volume Properties
  Accessible surface: 628.744  Positive charged surface: 419.239  Negative charged surface: 209.505  Volume: 361.625
  Hydrophobic surface: 578.004  Hydrophilic surface: 50.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02324620
NCID-ZINC01693014