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MDPI-ZINC03845901

 MMsINC code: MMs02179294
Type: Ionized
Formula: C10H16BrO2-
SMILES:   BrCC1CCC(C(=O)[O-])(C)C1(C)C
InChI:   InChI=1/C10H17BrO2/c1-9(2)7(6-11)4-5-10(9,3)8(12)13/h7H,4-6H2,1-3H3,(H,12,13)/p-1/t7-,10+/m1/s1

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Potential Energy
Epot(MMFF94)=48.7156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.14 g/mol  logS: -2.75953  SlogP: 1.5737  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.465432  Sterimol/B1: 2.16914  Sterimol/B2: 2.70871  Sterimol/B3: 4.55083
  Sterimol/B4: 5.90894  Sterimol/L: 10.9149 
 
 Surface and Volume Properties
  Accessible surface: 387.986  Positive charged surface: 195.17  Negative charged surface: 192.817  Volume: 210.5
  Hydrophobic surface: 193.305  Hydrophilic surface: 194.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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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MMs02179293
MDPI-ZINC03845901