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NCID-ZINC05341501

 MMsINC code: MMs02453797
Type: Ionized
Formula: C18H31O4-
SMILES:   O1C2(CCCCCCC(=O)[O-])C1(CCC2O)CCCCCC
InChI:   InChI=1/C18H32O4/c1-2-3-4-8-12-17-14-11-15(19)18(17,22-17)13-9-6-5-7-10-16(20)21/h15,19H,2-14H2,1H3,(H,20,21)/p-1/t15-,17-,18+/m1/s1

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Potential Energy
Epot(MMFF94)=22.2809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.442 g/mol  logS: -4.59568  SlogP: 2.7098  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0289937  Sterimol/B1: 2.80547  Sterimol/B2: 3.01573  Sterimol/B3: 3.42193
  Sterimol/B4: 8.4597  Sterimol/L: 21.0239 
 
 Surface and Volume Properties
  Accessible surface: 642.654  Positive charged surface: 468.078  Negative charged surface: 174.576  Volume: 331
  Hydrophobic surface: 472.308  Hydrophilic surface: 170.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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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MMs02453796
NCID-ZINC05341501