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ASINEX-ZINC04454485

 MMsINC code: MMs00338384
Type: Neutral
Formula: C15H21NO3
SMILES:   O(C)c1cc(ccc1)C(OCCN1CCCCC1)=O
InChI:   InChI=1/C15H21NO3/c1-18-14-7-5-6-13(12-14)15(17)19-11-10-16-8-3-2-4-9-16/h5-7,12H,2-4,8-11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.9308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.337 g/mol  logS: -2.46903  SlogP: 2.3379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0774482  Sterimol/B1: 3.45994  Sterimol/B2: 3.60304  Sterimol/B3: 4.26151
  Sterimol/B4: 5.05009  Sterimol/L: 16.319 
 
 Surface and Volume Properties
  Accessible surface: 528.676  Positive charged surface: 407.109  Negative charged surface: 121.567  Volume: 268.25
  Hydrophobic surface: 482.587  Hydrophilic surface: 46.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00338385
ASINEX-ZINC04454485