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NCID-ZINC01709066

 MMsINC code: MMs02336733
Type: Neutral
Formula: C9H12O3
SMILES:   O=C1CC(=CCCCC1)C(O)=O
InChI:   InChI=1/C9H12O3/c10-8-5-3-1-2-4-7(6-8)9(11)12/h4H,1-3,5-6H2,(H,11,12)/b7-4-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.2532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.192 g/mol  logS: -1.25818  SlogP: 1.5306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.355508  Sterimol/B1: 3.15623  Sterimol/B2: 3.74457  Sterimol/B3: 3.78624
  Sterimol/B4: 4.67268  Sterimol/L: 8.91547 
 
 Surface and Volume Properties
  Accessible surface: 336.072  Positive charged surface: 221.206  Negative charged surface: 114.866  Volume: 158.625
  Hydrophobic surface: 207.675  Hydrophilic surface: 128.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02336734
NCID-ZINC01709066