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NCID-ZINC01718771

 MMsINC code: MMs02344061
Type: Neutral
Formula: C5H10BrNO2
SMILES:   BrCCCNC(OC)=O
InChI:   InChI=1/C5H10BrNO2/c1-9-5(8)7-4-2-3-6/h2-4H2,1H3,(H,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-11.9813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.044 g/mol  logS: -1.13523  SlogP: 1.1274  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0403554  Sterimol/B1: 2.37485  Sterimol/B2: 2.37528  Sterimol/B3: 2.8577
  Sterimol/B4: 3.07315  Sterimol/L: 13.3588 
 
 Surface and Volume Properties
  Accessible surface: 361.646  Positive charged surface: 229.948  Negative charged surface: 131.698  Volume: 150.875
  Hydrophobic surface: 197.423  Hydrophilic surface: 164.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.