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PUBCHEM-ZINC01151038

 MMsINC code: MMs02779885
Type: Neutral
Formula: C18H23NO3
SMILES:   OC(=O)C1CC=CCC1C(=O)Nc1ccc(cc1)C(CC)C
InChI:   InChI=1/C18H23NO3/c1-3-12(2)13-8-10-14(11-9-13)19-17(20)15-6-4-5-7-16(15)18(21)22/h4-5,8-12,15-16H,3,6-7H2,1-2H3,(H,19,20)(H,21,22)/t12-,15+,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.0075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.386 g/mol  logS: -3.53385  SlogP: 3.8056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461661  Sterimol/B1: 2.78077  Sterimol/B2: 3.86856  Sterimol/B3: 4.21513
  Sterimol/B4: 5.84521  Sterimol/L: 17.5031 
 
 Surface and Volume Properties
  Accessible surface: 563.229  Positive charged surface: 373.075  Negative charged surface: 190.154  Volume: 303.25
  Hydrophobic surface: 391.674  Hydrophilic surface: 171.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02779886
PUBCHEM-ZINC01151038