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NCID-ZINC05648112

 MMsINC code: MMs02482777
Type: Neutral
Formula: C17H20O5
SMILES:   O1C23C1CCC(C)C2(C)C(OC(=O)C)c1c(occ1C)C3=O
InChI:   InChI=1/C17H20O5/c1-8-7-20-13-12(8)15(21-10(3)18)16(4)9(2)5-6-11-17(16,22-11)14(13)19/h7,9,11,15H,5-6H2,1-4H3/t9-,11-,15-,16+,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.342 g/mol  logS: -3.97871  SlogP: 3.05782  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.219497  Sterimol/B1: 3.16642  Sterimol/B2: 4.58106  Sterimol/B3: 4.7215
  Sterimol/B4: 6.05324  Sterimol/L: 11.574 
 
 Surface and Volume Properties
  Accessible surface: 474.245  Positive charged surface: 269.934  Negative charged surface: 204.311  Volume: 279.375
  Hydrophobic surface: 357.413  Hydrophilic surface: 116.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.