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NCID-ZINC01662133

 MMsINC code: MMs02298976
Type: Neutral
Formula: C10H19BrO2
SMILES:   BrCCCCCCCC(OCC)=O
InChI:   InChI=1/C10H19BrO2/c1-2-13-10(12)8-6-4-3-5-7-9-11/h2-9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.1425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.164 g/mol  logS: -2.93712  SlogP: 3.285  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0246847  Sterimol/B1: 2.33409  Sterimol/B2: 2.37498  Sterimol/B3: 2.37583
  Sterimol/B4: 3.55877  Sterimol/L: 18.4795 
 
 Surface and Volume Properties
  Accessible surface: 491.576  Positive charged surface: 323.106  Negative charged surface: 168.47  Volume: 227
  Hydrophobic surface: 334.926  Hydrophilic surface: 156.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.