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NCID-ZINC05733302

 MMsINC code: MMs02492029
Type: Neutral
Formula: C20H26O5
SMILES:   O(C(=O)C1(CCc2c1cc(cc2)C(=O)CCC(O)=O)C(C)C)C(C)C
InChI:   InChI=1/C20H26O5/c1-12(2)20(19(24)25-13(3)4)10-9-14-5-6-15(11-16(14)20)17(21)7-8-18(22)23/h5-6,11-13H,7-10H2,1-4H3,(H,22,23)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.9983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.423 g/mol  logS: -4.35295  SlogP: 3.52567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155809  Sterimol/B1: 2.2068  Sterimol/B2: 2.98105  Sterimol/B3: 6.25976
  Sterimol/B4: 8.28416  Sterimol/L: 16.3243 
 
 Surface and Volume Properties
  Accessible surface: 612.018  Positive charged surface: 399.051  Negative charged surface: 212.967  Volume: 341.75
  Hydrophobic surface: 392.815  Hydrophilic surface: 219.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02492030
NCID-ZINC05733302