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CHEMBRIDGE-ZINC04842601

 MMsINC code: MMs00799925
Type: Neutral
Formula: C18H27NO3
SMILES:   O(CCOCCN1CCCCC1)c1ccc(cc1)C(=O)CC
InChI:   InChI=1/C18H27NO3/c1-2-18(20)16-6-8-17(9-7-16)22-15-14-21-13-12-19-10-4-3-5-11-19/h6-9H,2-5,10-15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.8194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.418 g/mol  logS: -2.74398  SlogP: 3.1606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06965  Sterimol/B1: 3.24655  Sterimol/B2: 3.56  Sterimol/B3: 4.29421
  Sterimol/B4: 6.48802  Sterimol/L: 18.3648 
 
 Surface and Volume Properties
  Accessible surface: 624.779  Positive charged surface: 482.807  Negative charged surface: 141.973  Volume: 320.25
  Hydrophobic surface: 562.899  Hydrophilic surface: 61.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs00799926
CHEMBRIDGE-ZINC04842601