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NCID-ZINC01571683

 MMsINC code: MMs02231692
Type: Neutral
Formula: C9H14O5
SMILES:   OC1CCC(CC1)(CC(O)=O)C(O)=O
InChI:   InChI=1/C9H14O5/c10-6-1-3-9(4-2-6,8(13)14)5-7(11)12/h6,10H,1-5H2,(H,11,12)(H,13,14)/t6-,9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.0546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.206 g/mol  logS: 0.15144  SlogP: 0.467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.25095  Sterimol/B1: 2.51757  Sterimol/B2: 3.19968  Sterimol/B3: 4.19616
  Sterimol/B4: 5.21591  Sterimol/L: 11.743 
 
 Surface and Volume Properties
  Accessible surface: 367.62  Positive charged surface: 252.187  Negative charged surface: 115.434  Volume: 179.375
  Hydrophobic surface: 170.561  Hydrophilic surface: 197.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs02231693
NCID-ZINC01571683