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PUBCHEM-ZINC03080991

 MMsINC code: MMs02991131
Type: Neutral
Formula: C18H25NO3
SMILES:   OC(=O)C1CCCCC1C(=O)Nc1ccc(cc1)CCCC
InChI:   InChI=1/C18H25NO3/c1-2-3-6-13-9-11-14(12-10-13)19-17(20)15-7-4-5-8-16(15)18(21)22/h9-12,15-16H,2-8H2,1H3,(H,19,20)(H,21,22)/t15-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.5982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.402 g/mol  logS: -4.69817  SlogP: 3.85867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113386  Sterimol/B1: 2.77274  Sterimol/B2: 4.74439  Sterimol/B3: 4.84524
  Sterimol/B4: 5.39983  Sterimol/L: 16.1314 
 
 Surface and Volume Properties
  Accessible surface: 574.441  Positive charged surface: 406.752  Negative charged surface: 167.689  Volume: 307.75
  Hydrophobic surface: 451.426  Hydrophilic surface: 123.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02991132
PUBCHEM-ZINC03080991