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SPECS-ZINC04168424

 MMsINC code: MMs03937861
Type: Neutral
Formula: C13H17NO3
SMILES:   OC(=O)c1ccccc1NC(=O)CCCCC
InChI:   InChI=1/C13H17NO3/c1-2-3-4-9-12(15)14-11-8-6-5-7-10(11)13(16)17/h5-8H,2-4,9H2,1H3,(H,14,15)(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.5584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.283 g/mol  logS: -3.31116  SlogP: 2.9036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195602  Sterimol/B1: 2.83084  Sterimol/B2: 2.88905  Sterimol/B3: 4.76178
  Sterimol/B4: 4.99265  Sterimol/L: 15.7721 
 
 Surface and Volume Properties
  Accessible surface: 482.063  Positive charged surface: 327.146  Negative charged surface: 154.918  Volume: 234.625
  Hydrophobic surface: 341.559  Hydrophilic surface: 140.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03937862
SPECS-ZINC04168424