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IBS-ZINC04090737

 MMsINC code: MMs01880661
Type: Neutral
Formula: C20H27NO6
SMILES:   O1CCC(CC1(C)C)C(NC(=O)\C=C\c1cc(OC)c(O)cc1)CC(O)=O
InChI:   InChI=1/C20H27NO6/c1-20(2)12-14(8-9-27-20)15(11-19(24)25)21-18(23)7-5-13-4-6-16(22)17(10-13)26-3/h4-7,10,14-15,22H,8-9,11-12H2,1-3H3,(H,21,23)(H,24,25)/b7-5+/t14-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.2592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.437 g/mol  logS: -3.02879  SlogP: 2.5787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0941558  Sterimol/B1: 2.05514  Sterimol/B2: 3.11455  Sterimol/B3: 5.43862
  Sterimol/B4: 8.71466  Sterimol/L: 18.1649 
 
 Surface and Volume Properties
  Accessible surface: 660.097  Positive charged surface: 444.142  Negative charged surface: 215.955  Volume: 364
  Hydrophobic surface: 447.479  Hydrophilic surface: 212.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01880662
IBS-ZINC04090737