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ANALYTICONDISCOVERY-ZINC05414800

 MMsINC code: MMs00037040
Type: Neutral
Formula: C14H19NO4
SMILES:   o1cccc1C(=O)N1CC(CC)C(CC1)CC(O)=O
InChI:   InChI=1/C14H19NO4/c1-2-10-9-15(6-5-11(10)8-13(16)17)14(18)12-4-3-7-19-12/h3-4,7,10-11H,2,5-6,8-9H2,1H3,(H,16,17)/t10-,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.7575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.309 g/mol  logS: -2.40005  SlogP: 2.2426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128576  Sterimol/B1: 2.06648  Sterimol/B2: 2.51073  Sterimol/B3: 4.91475
  Sterimol/B4: 7.55832  Sterimol/L: 13.9814 
 
 Surface and Volume Properties
  Accessible surface: 475.627  Positive charged surface: 302.907  Negative charged surface: 172.72  Volume: 254.25
  Hydrophobic surface: 335.757  Hydrophilic surface: 139.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00037041
ANALYTICONDISCOVERY-ZINC05414800