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ASINEX-ZINC03096092

 MMsINC code: MMs00285856
Type: Neutral
Formula: C18H25NO3
SMILES:   OC(=O)C1CCCCC1C(=O)NCCCCc1ccccc1
InChI:   InChI=1/C18H25NO3/c20-17(15-11-4-5-12-16(15)18(21)22)19-13-7-6-10-14-8-2-1-3-9-14/h1-3,8-9,15-16H,4-7,10-13H2,(H,19,20)(H,21,22)/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.0811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.402 g/mol  logS: -3.40109  SlogP: 3.01647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036493  Sterimol/B1: 3.02091  Sterimol/B2: 3.88208  Sterimol/B3: 4.94256
  Sterimol/B4: 4.96784  Sterimol/L: 18.7475 
 
 Surface and Volume Properties
  Accessible surface: 589.924  Positive charged surface: 408.308  Negative charged surface: 181.616  Volume: 310.625
  Hydrophobic surface: 483.066  Hydrophilic surface: 106.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00285857
ASINEX-ZINC03096092