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PUBCHEM-ZINC06201659

 MMsINC code: MMs03609196
Type: Neutral
Formula: C18H23O5P
SMILES:   P(Oc1cc2CCC3C4CCC(=O)C4(CCC3c2cc1)C)(O)(O)=O
InChI:   InChI=1/C18H23O5P/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H2,20,21,22)/t14-,15+,16-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.351 g/mol  logS: -3.96731  SlogP: 2.51307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13512  Sterimol/B1: 3.329  Sterimol/B2: 3.66375  Sterimol/B3: 5.00992
  Sterimol/B4: 5.27282  Sterimol/L: 15.2289 
 
 Surface and Volume Properties
  Accessible surface: 531.346  Positive charged surface: 320.9  Negative charged surface: 210.446  Volume: 309.375
  Hydrophobic surface: 330.354  Hydrophilic surface: 200.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.