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PUBCHEM-ZINC02031693

 MMsINC code: MMs02858982
Type: Neutral
Formula: C18H24N2O3
SMILES:   O(C(=O)CN1CCC(CC1)C(O)c1[nH]c2c(c1)cccc2)CC
InChI:   InChI=1/C18H24N2O3/c1-2-23-17(21)12-20-9-7-13(8-10-20)18(22)16-11-14-5-3-4-6-15(14)19-16/h3-6,11,13,18-19,22H,2,7-10,12H2,1H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.4696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.401 g/mol  logS: -2.8607  SlogP: 2.5719  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0591136  Sterimol/B1: 3.13339  Sterimol/B2: 3.1683  Sterimol/B3: 4.23901
  Sterimol/B4: 7.37986  Sterimol/L: 17.9982 
 
 Surface and Volume Properties
  Accessible surface: 592.753  Positive charged surface: 415.557  Negative charged surface: 172.456  Volume: 314.625
  Hydrophobic surface: 475.688  Hydrophilic surface: 117.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02858983
PUBCHEM-ZINC02031693