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PUBCHEM-ZINC04531082

 MMsINC code: MMs03129818
Type: Neutral
Formula: C17H23NO4
SMILES:   O1C2C(CC(CC2)c2ccccc2)C(O)C(NC(=O)C)C1O
InChI:   InChI=1/C17H23NO4/c1-10(19)18-15-16(20)13-9-12(11-5-3-2-4-6-11)7-8-14(13)22-17(15)21/h2-6,12-17,20-21H,7-9H2,1H3,(H,18,19)/t12-,13-,14+,15-,16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.4352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.374 g/mol  logS: -2.38546  SlogP: 1.1531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.240376  Sterimol/B1: 2.35278  Sterimol/B2: 4.15919  Sterimol/B3: 4.36497
  Sterimol/B4: 8.4431  Sterimol/L: 12.5952 
 
 Surface and Volume Properties
  Accessible surface: 499.981  Positive charged surface: 349.285  Negative charged surface: 150.696  Volume: 290.5
  Hydrophobic surface: 380.696  Hydrophilic surface: 119.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.