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PUBCHEM-ZINC03755415

 MMsINC code: MMs03070862
Type: Neutral
Formula: C20H23NO3
SMILES:   O(C)c1ccc(cc1CN1CCCCC1C(O)=O)-c1ccccc1
InChI:   InChI=1/C20H23NO3/c1-24-19-11-10-16(15-7-3-2-4-8-15)13-17(19)14-21-12-6-5-9-18(21)20(22)23/h2-4,7-8,10-11,13,18H,5-6,9,12,14H2,1H3,(H,22,23)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.408 g/mol  logS: -4.48308  SlogP: 4.0677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0959748  Sterimol/B1: 1.969  Sterimol/B2: 2.70476  Sterimol/B3: 4.7754
  Sterimol/B4: 9.48853  Sterimol/L: 15.0845 
 
 Surface and Volume Properties
  Accessible surface: 579.746  Positive charged surface: 373.456  Negative charged surface: 193.817  Volume: 323.125
  Hydrophobic surface: 495.529  Hydrophilic surface: 84.217
 
 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: no related molecules available.