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PUBCHEM-ZINC04531083

 MMsINC code: MMs03129819
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)=69.7955 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: 0.153204  Sterimol/B1: 2.60673  Sterimol/B2: 4.17508  Sterimol/B3: 4.44051
  Sterimol/B4: 7.0095  Sterimol/L: 15.0131 
 
 Surface and Volume Properties
  Accessible surface: 533.24  Positive charged surface: 366.676  Negative charged surface: 166.564  Volume: 293.625
  Hydrophobic surface: 408.514  Hydrophilic surface: 124.726
 
 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.