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NCID-ZINC04897370

 MMsINC code: MMs02414394
Type: Neutral
Formula: C9H15NO3
SMILES:   O=C1NC(C(O)=O)C(C1)CCCC
InChI:   InChI=1/C9H15NO3/c1-2-3-4-6-5-7(11)10-8(6)9(12)13/h6,8H,2-5H2,1H3,(H,10,11)(H,12,13)/t6-,8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.6357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.223 g/mol  logS: -1.73891  SlogP: 0.7659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119921  Sterimol/B1: 3.11023  Sterimol/B2: 3.31877  Sterimol/B3: 3.95653
  Sterimol/B4: 5.06974  Sterimol/L: 12.3612 
 
 Surface and Volume Properties
  Accessible surface: 393.844  Positive charged surface: 266.213  Negative charged surface: 127.631  Volume: 180
  Hydrophobic surface: 203.46  Hydrophilic surface: 190.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02414395
NCID-ZINC04897370