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CHEMBRIDGE-ZINC02879877

 MMsINC code: MMs00733180
Type: Neutral
Formula: C18H23NO3
SMILES:   O(CCCn1c(ccc1CCC(O)=O)-c1ccc(cc1)C)C
InChI:   InChI=1/C18H23NO3/c1-14-4-6-15(7-5-14)17-10-8-16(9-11-18(20)21)19(17)12-3-13-22-2/h4-8,10H,3,9,11-13H2,1-2H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.4325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.386 g/mol  logS: -3.00133  SlogP: 3.78359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.071084  Sterimol/B1: 2.91771  Sterimol/B2: 4.01214  Sterimol/B3: 4.64125
  Sterimol/B4: 7.92647  Sterimol/L: 16.2807 
 
 Surface and Volume Properties
  Accessible surface: 586.526  Positive charged surface: 393.555  Negative charged surface: 192.971  Volume: 311.875
  Hydrophobic surface: 469.67  Hydrophilic surface: 116.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00733181
CHEMBRIDGE-ZINC02879877