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SIAL-ZINC00401955

 MMsINC code: MMs03912571
Type: Neutral
Formula: C9H14O4
SMILES:   O(C(=O)C1CCCCC1C(O)=O)C
InChI:   InChI=1/C9H14O4/c1-13-9(12)7-5-3-2-4-6(7)8(10)11/h6-7H,2-5H2,1H3,(H,10,11)/t6-,7-/m1/s1

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Potential Energy
Epot(MMFF94)=11.0522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.207 g/mol  logS: -1.09033  SlogP: 1.0504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104884  Sterimol/B1: 2.87762  Sterimol/B2: 2.9611  Sterimol/B3: 3.90649
  Sterimol/B4: 5.90184  Sterimol/L: 11.2357 
 
 Surface and Volume Properties
  Accessible surface: 381.846  Positive charged surface: 292.571  Negative charged surface: 89.2747  Volume: 176.625
  Hydrophobic surface: 277.132  Hydrophilic surface: 104.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03912572
SIAL-ZINC00401955