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ACROSORGANICS-ZINC02387065

 MMsINC code: MMs00013536
Type: Neutral
Formula: C15H18N2O4
SMILES:   O(C)c1cc2c(cc1OC)CCN(C(OCC)=O)C2C#N
InChI:   InChI=1/C15H18N2O4/c1-4-21-15(18)17-6-5-10-7-13(19-2)14(20-3)8-11(10)12(17)9-16/h7-8,12H,4-6H2,1-3H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.3771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.319 g/mol  logS: -2.49105  SlogP: 2.37855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535228  Sterimol/B1: 2.55713  Sterimol/B2: 4.10408  Sterimol/B3: 4.3677
  Sterimol/B4: 5.88538  Sterimol/L: 15.2488 
 
 Surface and Volume Properties
  Accessible surface: 527.685  Positive charged surface: 408.333  Negative charged surface: 119.352  Volume: 276.75
  Hydrophobic surface: 410.146  Hydrophilic surface: 117.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: no related molecules available.