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ASINEX-ZINC00036260

 MMsINC code: MMs00061595
Type: Neutral
Formula: C12H13NO4
SMILES:   o1cccc1\C=C\C(=O)N1CCCC1C(O)=O
InChI:   InChI=1/C12H13NO4/c14-11(6-5-9-3-2-8-17-9)13-7-1-4-10(13)12(15)16/h2-3,5-6,8,10H,1,4,7H2,(H,15,16)/b6-5+/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=31.3595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.239 g/mol  logS: -2.23063  SlogP: 1.3684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378815  Sterimol/B1: 3.02103  Sterimol/B2: 3.16358  Sterimol/B3: 4.34665
  Sterimol/B4: 4.37629  Sterimol/L: 14.1589 
 
 Surface and Volume Properties
  Accessible surface: 454.972  Positive charged surface: 262.169  Negative charged surface: 192.802  Volume: 218.125
  Hydrophobic surface: 338.099  Hydrophilic surface: 116.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00061596
ASINEX-ZINC00036260