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CHEMBRIDGE-ZINC00463045

 MMsINC code: MMs00623668
Type: Neutral
Formula: C13H17NO3
SMILES:   OC(=O)CC(CC(=O)Nc1ccccc1C)C
InChI:   InChI=1/C13H17NO3/c1-9(8-13(16)17)7-12(15)14-11-6-4-3-5-10(11)2/h3-6,9H,7-8H2,1-2H3,(H,14,15)(H,16,17)/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.6501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.283 g/mol  logS: -2.22411  SlogP: 2.43442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319886  Sterimol/B1: 1.969  Sterimol/B2: 2.69758  Sterimol/B3: 3.28011
  Sterimol/B4: 6.84107  Sterimol/L: 15.3459 
 
 Surface and Volume Properties
  Accessible surface: 469.777  Positive charged surface: 292.998  Negative charged surface: 176.779  Volume: 234.125
  Hydrophobic surface: 331.57  Hydrophilic surface: 138.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00623669
CHEMBRIDGE-ZINC00463045