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NCID-ZINC05573700

 MMsINC code: MMs02476817
Type: Neutral
Formula: C20H22O5
SMILES:   O1C(CC2(C(CCC34C2CCC=C3C(OC4)=O)C1=O)C)c1ccoc1
InChI:   InChI=1/C20H22O5/c1-19-9-15(12-6-8-23-10-12)25-18(22)13(19)5-7-20-11-24-17(21)14(20)3-2-4-16(19)20/h3,6,8,10,13,15-16H,2,4-5,7,9,11H2,1H3/t13-,15+,16+,19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=197.37 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.391 g/mol  logS: -4.2555  SlogP: 3.659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202157  Sterimol/B1: 3.06221  Sterimol/B2: 4.08894  Sterimol/B3: 4.5401
  Sterimol/B4: 5.21983  Sterimol/L: 13.7745 
 
 Surface and Volume Properties
  Accessible surface: 487.154  Positive charged surface: 279.078  Negative charged surface: 208.075  Volume: 306.375
  Hydrophobic surface: 338.624  Hydrophilic surface: 148.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.