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PUBCHEM-ZINC02165661

 MMsINC code: MMs02878777
Type: Neutral
Formula: C18H23NO3
SMILES:   OC(=O)C1CC=CCC1C(=O)Nc1ccc(cc1)CCCC
InChI:   InChI=1/C18H23NO3/c1-2-3-6-13-9-11-14(12-10-13)19-17(20)15-7-4-5-8-16(15)18(21)22/h4-5,9-12,15-16H,2-3,6-8H2,1H3,(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)=48.4842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.386 g/mol  logS: -3.53385  SlogP: 3.63467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505546  Sterimol/B1: 2.45413  Sterimol/B2: 3.72003  Sterimol/B3: 5.12608
  Sterimol/B4: 6.15836  Sterimol/L: 18.4395 
 
 Surface and Volume Properties
  Accessible surface: 578.003  Positive charged surface: 390.805  Negative charged surface: 187.198  Volume: 303.625
  Hydrophobic surface: 423.132  Hydrophilic surface: 154.871
 
 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


MMs02878778
PUBCHEM-ZINC02165661