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IBS-ZINC00001772

 MMsINC code: MMs01728254
Type: Neutral
Formula: C19H21NO4
SMILES:   O1C2C34CCN(C(Cc5c3c1c(O)cc5)C4(O)CCC2=O)CC=C
InChI:   InChI=1/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/t14-,17-,18+,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.38 g/mol  logS: -2.29624  SlogP: 1.30137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.23013  Sterimol/B1: 3.26276  Sterimol/B2: 4.30244  Sterimol/B3: 4.87971
  Sterimol/B4: 6.62364  Sterimol/L: 14.3151 
 
 Surface and Volume Properties
  Accessible surface: 509.762  Positive charged surface: 329.611  Negative charged surface: 180.152  Volume: 299.875
  Hydrophobic surface: 316.206  Hydrophilic surface: 193.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01728255
IBS-ZINC00001772