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NCID-ZINC06017854

 MMsINC code: MMs02517248
Type: Neutral
Formula: C17H21NO4
SMILES:   O(C)c1ccc2c(C34CC(=O)CCC3(O)C(NCC4)C2)c1O
InChI:   InChI=1/C17H21NO4/c1-22-12-3-2-10-8-13-17(21)5-4-11(19)9-16(17,6-7-18-13)14(10)15(12)20/h2-3,13,18,20-21H,4-9H2,1H3/t13-,16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.358 g/mol  logS: -1.40214  SlogP: 1.04067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183666  Sterimol/B1: 3.68219  Sterimol/B2: 4.24493  Sterimol/B3: 4.81685
  Sterimol/B4: 5.60639  Sterimol/L: 13.4264 
 
 Surface and Volume Properties
  Accessible surface: 474.494  Positive charged surface: 351.381  Negative charged surface: 123.113  Volume: 276.5
  Hydrophobic surface: 347.808  Hydrophilic surface: 126.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.