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IBS-ZINC00486187

 MMsINC code: MMs01736932
Type: Neutral
Formula: C18H23NO4
SMILES:   O1c2c(OC1)cc1c(C(N(CC1)C)C#CCC(O)(C)C)c2OC
InChI:   InChI=1/C18H23NO4/c1-18(2,20)8-5-6-13-15-12(7-9-19(13)3)10-14-16(17(15)21-4)23-11-22-14/h10,13,20H,7-9,11H2,1-4H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.385 g/mol  logS: -2.70772  SlogP: 2.21278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120162  Sterimol/B1: 2.54694  Sterimol/B2: 3.35648  Sterimol/B3: 5.13227
  Sterimol/B4: 6.62098  Sterimol/L: 15.1475 
 
 Surface and Volume Properties
  Accessible surface: 552.563  Positive charged surface: 435.286  Negative charged surface: 117.277  Volume: 312.375
  Hydrophobic surface: 416.781  Hydrophilic surface: 135.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01736933
IBS-ZINC00486187