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ACROSORGANICS-ZINC02510086

 MMsINC code: MMs00013727
Type: Ionized
Formula: C17H31O2-
SMILES:   O=C([O-])CCCCCCCCCCC1CCCCC1
InChI:   InChI=1/C17H32O2/c18-17(19)15-11-6-4-2-1-3-5-8-12-16-13-9-7-10-14-16/h16H,1-15H2,(H,18,19)/p-1

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Potential Energy
Epot(MMFF94)=6.64917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.433 g/mol  logS: -7.167  SlogP: 4.2176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.019305  Sterimol/B1: 2.72983  Sterimol/B2: 3.31521  Sterimol/B3: 3.40178
  Sterimol/B4: 4.25109  Sterimol/L: 22.0325 
 
 Surface and Volume Properties
  Accessible surface: 611.949  Positive charged surface: 477.105  Negative charged surface: 134.844  Volume: 307.5
  Hydrophobic surface: 513.988  Hydrophilic surface: 97.961
 
 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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00013726
ACROSORGANICS-ZINC02510086