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ACROSORGANICS-ZINC00157284

 MMsINC code: MMs00005622
Type: Neutral
Formula: C10H16O4
SMILES:   OC(=O)CC1(CCCCC1)CC(O)=O
InChI:   InChI=1/C10H16O4/c11-8(12)6-10(7-9(13)14)4-2-1-3-5-10/h1-7H2,(H,11,12)(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.0425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.234 g/mol  logS: -2.02189  SlogP: 1.8863  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.296148  Sterimol/B1: 3.2129  Sterimol/B2: 3.29066  Sterimol/B3: 3.57578
  Sterimol/B4: 5.56265  Sterimol/L: 10.7257 
 
 Surface and Volume Properties
  Accessible surface: 373.771  Positive charged surface: 253.978  Negative charged surface: 119.793  Volume: 188
  Hydrophobic surface: 216.044  Hydrophilic surface: 157.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00005623
ACROSORGANICS-ZINC00157284