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NCID-ZINC06018032

 MMsINC code: MMs02517347
Type: Neutral
Formula: C17H23NO4
SMILES:   O(C)c1c(cccc1OC)C1C2CCN(C(CC1=O)C2O)C
InChI:   InChI=1/C17H23NO4/c1-18-8-7-10-15(13(19)9-12(18)16(10)20)11-5-4-6-14(21-2)17(11)22-3/h4-6,10,12,15-16,20H,7-9H2,1-3H3/t10-,12+,15+,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.374 g/mol  logS: -1.87963  SlogP: 1.4414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116147  Sterimol/B1: 3.89359  Sterimol/B2: 3.91494  Sterimol/B3: 4.28018
  Sterimol/B4: 6.02894  Sterimol/L: 14.878 
 
 Surface and Volume Properties
  Accessible surface: 502.835  Positive charged surface: 405.404  Negative charged surface: 97.4313  Volume: 289.625
  Hydrophobic surface: 431.627  Hydrophilic surface: 71.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02517348
NCID-ZINC06018032