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IBS-ZINC00487816

 MMsINC code: MMs01737229
Type: Neutral
Formula: C20H27NO4
SMILES:   O1c2c(OC1)cc1c(C(N(CC1)C)C#CC(O)(CC(C)C)C)c2OC
InChI:   InChI=1/C20H27NO4/c1-13(2)11-20(3,22)8-6-15-17-14(7-9-21(15)4)10-16-18(19(17)23-5)25-12-24-16/h10,13,15,22H,7,9,11-12H2,1-5H3/t15-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.439 g/mol  logS: -4.05801  SlogP: 2.84888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113641  Sterimol/B1: 3.73498  Sterimol/B2: 4.56901  Sterimol/B3: 5.16929
  Sterimol/B4: 6.6364  Sterimol/L: 15.4461 
 
 Surface and Volume Properties
  Accessible surface: 602.104  Positive charged surface: 472.722  Negative charged surface: 129.383  Volume: 347.625
  Hydrophobic surface: 468.157  Hydrophilic surface: 133.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01737230
IBS-ZINC00487816