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PUBCHEM-ZINC02035130

 MMsINC code: MMs02860877
Type: Neutral
Formula: C18H29NO2
SMILES:   O(CCN(C(C)C)C(C)C)c1ccc(cc1)C(=O)CCC
InChI:   InChI=1/C18H29NO2/c1-6-7-18(20)16-8-10-17(11-9-16)21-13-12-19(14(2)3)15(4)5/h8-11,14-15H,6-7,12-13H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.8282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.435 g/mol  logS: -3.67125  SlogP: 4.167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.059036  Sterimol/B1: 3.31679  Sterimol/B2: 3.43676  Sterimol/B3: 4.53586
  Sterimol/B4: 5.63792  Sterimol/L: 18.4757 
 
 Surface and Volume Properties
  Accessible surface: 598.246  Positive charged surface: 411.611  Negative charged surface: 186.635  Volume: 319.25
  Hydrophobic surface: 467.862  Hydrophilic surface: 130.384
 
 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


MMs02860878
PUBCHEM-ZINC02035130