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NCID-ZINC05179296

 MMsINC code: MMs02445710
Type: Neutral
Formula: C11H14O4
SMILES:   OC(=O)C1C2CC(C=C2)C1CCC(O)=O
InChI:   InChI=1/C11H14O4/c12-9(13)4-3-8-6-1-2-7(5-6)10(8)11(14)15/h1-2,6-8,10H,3-5H2,(H,12,13)(H,14,15)/t6-,7+,8-,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.229 g/mol  logS: -0.64385  SlogP: 1.3741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212554  Sterimol/B1: 2.43379  Sterimol/B2: 2.9523  Sterimol/B3: 4.33633
  Sterimol/B4: 6.46124  Sterimol/L: 11.6544 
 
 Surface and Volume Properties
  Accessible surface: 390.485  Positive charged surface: 268.773  Negative charged surface: 121.712  Volume: 192.375
  Hydrophobic surface: 200.165  Hydrophilic surface: 190.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02445711
NCID-ZINC05179296