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PUBCHEM-ZINC00203372

 MMsINC code: MMs02639046
Type: Neutral
Formula: C16H17NO3
SMILES:   O=C1CCCc2c1n(c1c2cc(cc1)C)CCC(O)=O
InChI:   InChI=1/C16H17NO3/c1-10-5-6-13-12(9-10)11-3-2-4-14(18)16(11)17(13)8-7-15(19)20/h5-6,9H,2-4,7-8H2,1H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.4273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.316 g/mol  logS: -2.64586  SlogP: 3.20979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0687703  Sterimol/B1: 2.75447  Sterimol/B2: 3.10091  Sterimol/B3: 3.2069
  Sterimol/B4: 7.99923  Sterimol/L: 13.4542 
 
 Surface and Volume Properties
  Accessible surface: 495.806  Positive charged surface: 308.851  Negative charged surface: 181.327  Volume: 263.5
  Hydrophobic surface: 364.194  Hydrophilic surface: 131.612
 
 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


MMs02639047
PUBCHEM-ZINC00203372