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PUBCHEM-ZINC05699354

 MMsINC code: MMs03352490
Type: Neutral
Formula: C22H27NO3
SMILES:   O(CC1CCCN(C1)C)C(=O)C(O)(Cc1ccccc1)c1ccccc1
InChI:   InChI=1/C22H27NO3/c1-23-14-8-11-19(16-23)17-26-21(24)22(25,20-12-6-3-7-13-20)15-18-9-4-2-5-10-18/h2-7,9-10,12-13,19,25H,8,11,14-17H2,1H3/t19-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.1109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.462 g/mol  logS: -3.92004  SlogP: 3.31337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187489  Sterimol/B1: 2.23324  Sterimol/B2: 6.10223  Sterimol/B3: 6.68812
  Sterimol/B4: 7.15313  Sterimol/L: 13.6897 
 
 Surface and Volume Properties
  Accessible surface: 640.34  Positive charged surface: 447.422  Negative charged surface: 192.918  Volume: 361.25
  Hydrophobic surface: 612.9  Hydrophilic surface: 27.44
 
 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


MMs03352491
PUBCHEM-ZINC05699354