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ASINEX-ZINC00469910

 MMsINC code: MMs00136326
Type: Neutral
Formula: C17H21NO3
SMILES:   O(C)c1ccc(cc1)-c1n(CCC)c(cc1)CCC(O)=O
InChI:   InChI=1/C17H21NO3/c1-3-12-18-14(7-11-17(19)20)6-10-16(18)13-4-8-15(21-2)9-5-13/h4-6,8-10H,3,7,11-12H2,1-2H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.7359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.359 g/mol  logS: -2.76236  SlogP: 3.85727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03604  Sterimol/B1: 2.10095  Sterimol/B2: 2.9939  Sterimol/B3: 3.06989
  Sterimol/B4: 8.17824  Sterimol/L: 17.5644 
 
 Surface and Volume Properties
  Accessible surface: 537.756  Positive charged surface: 353.694  Negative charged surface: 184.062  Volume: 290.625
  Hydrophobic surface: 398.146  Hydrophilic surface: 139.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00136327
ASINEX-ZINC00469910