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PUBCHEM-ZINC01997803

 MMsINC code: MMs02840401
Type: Neutral
Formula: C18H27NO2
SMILES:   O(C(=O)c1ccccc1)CCCN1CCCCC1CCC
InChI:   InChI=1/C18H27NO2/c1-2-9-17-12-6-7-13-19(17)14-8-15-21-18(20)16-10-4-3-5-11-16/h3-5,10-11,17H,2,6-9,12-15H2,1H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.4646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.419 g/mol  logS: -3.66462  SlogP: 3.8881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655867  Sterimol/B1: 1.969  Sterimol/B2: 2.62595  Sterimol/B3: 4.62728
  Sterimol/B4: 8.61923  Sterimol/L: 17.0464 
 
 Surface and Volume Properties
  Accessible surface: 592.207  Positive charged surface: 419.663  Negative charged surface: 172.544  Volume: 311.75
  Hydrophobic surface: 528.844  Hydrophilic surface: 63.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02840402
PUBCHEM-ZINC01997803