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APOLLO-ZINC04293873

 MMsINC code: MMs00058940
Type: Ionized
Formula: C21H40BrO2-
SMILES:   BrCCCCCCCCCCCCCCCCCCCCC(=O)[O-]
InChI:   InChI=1/C21H41BrO2/c22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21(23)24/h1-20H2,(H,23,24)/p-1

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Potential Energy
Epot(MMFF94)=1.26709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.453 g/mol  logS: -9.15589  SlogP: 6.5431  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00796037  Sterimol/B1: 2.37351  Sterimol/B2: 2.38274  Sterimol/B3: 2.99979
  Sterimol/B4: 3.30281  Sterimol/L: 31.8996 
 
 Surface and Volume Properties
  Accessible surface: 822.302  Positive charged surface: 594.997  Negative charged surface: 227.305  Volume: 409.625
  Hydrophobic surface: 630.947  Hydrophilic surface: 191.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs00058939
APOLLO-ZINC04293873