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ASINEX-ZINC03096091

 MMsINC code: MMs00285854
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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.4684 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: 0.058808  Sterimol/B1: 2.43267  Sterimol/B2: 4.49321  Sterimol/B3: 4.83665
  Sterimol/B4: 4.86968  Sterimol/L: 17.2395 
 
 Surface and Volume Properties
  Accessible surface: 583.805  Positive charged surface: 400.623  Negative charged surface: 183.182  Volume: 309.25
  Hydrophobic surface: 481.669  Hydrophilic surface: 102.136
 
 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


MMs00285855
ASINEX-ZINC03096091