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PUBCHEM-ZINC03735059

 MMsINC code: MMs03063313
Type: Neutral
Formula: C18H29NO3
SMILES:   O(CC)c1c(OCC)cc(cc1OCC)C1NCCCCC1
InChI:   InChI=1/C18H29NO3/c1-4-20-16-12-14(15-10-8-7-9-11-19-15)13-17(21-5-2)18(16)22-6-3/h12-13,15,19H,4-11H2,1-3H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.1918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.434 g/mol  logS: -3.21407  SlogP: 4.1829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.095979  Sterimol/B1: 2.43829  Sterimol/B2: 3.41131  Sterimol/B3: 4.67737
  Sterimol/B4: 11.9137  Sterimol/L: 15.2078 
 
 Surface and Volume Properties
  Accessible surface: 618.369  Positive charged surface: 492.051  Negative charged surface: 126.318  Volume: 325.125
  Hydrophobic surface: 525.02  Hydrophilic surface: 93.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03063314
PUBCHEM-ZINC03735059