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IBS-ZINC00487816

 MMsINC code: MMs01737230
Type: Ionized
Formula: C20H28NO4+
SMILES:   O1c2c(OC1)cc1c(C([NH+](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/p+1/t15-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.3247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.447 g/mol  logS: -4.03362  SlogP: 1.43178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131793  Sterimol/B1: 3.61361  Sterimol/B2: 4.16921  Sterimol/B3: 4.81483
  Sterimol/B4: 7.83763  Sterimol/L: 14.0039 
 
 Surface and Volume Properties
  Accessible surface: 615.459  Positive charged surface: 498.145  Negative charged surface: 117.315  Volume: 353.875
  Hydrophobic surface: 450.836  Hydrophilic surface: 164.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01737229
IBS-ZINC00487816