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ASINEX-ZINC02060513

 MMsINC code: MMs00261956
Type: Neutral
Formula: C11H15NO4
SMILES:   O=C1N(CCC(O)=O)C(=O)C2C1CCCC2
InChI:   InChI=1/C11H15NO4/c13-9(14)5-6-12-10(15)7-3-1-2-4-8(7)11(12)16/h7-8H,1-6H2,(H,13,14)/t7-,8+

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Potential Energy
Epot(MMFF94)=-9.4211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.244 g/mol  logS: -1.16681  SlogP: 0.6363  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0996364  Sterimol/B1: 2.42876  Sterimol/B2: 3.12187  Sterimol/B3: 4.13966
  Sterimol/B4: 4.88867  Sterimol/L: 13.3041 
 
 Surface and Volume Properties
  Accessible surface: 419.551  Positive charged surface: 279.405  Negative charged surface: 140.146  Volume: 205.25
  Hydrophobic surface: 260.424  Hydrophilic surface: 159.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00261957
ASINEX-ZINC02060513