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ACROSORGANICS-ZINC00001086

 MMsINC code: MMs00002587
Type: Neutral
Formula: C10H16O4
SMILES:   OC(=O)C1(CCC(C(O)=O)C1(C)C)C
InChI:   InChI=1/C10H16O4/c1-9(2)6(7(11)12)4-5-10(9,3)8(13)14/h6H,4-5H2,1-3H3,(H,11,12)(H,13,14)/t6-,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.0571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.234 g/mol  logS: -1.08154  SlogP: 1.5981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.499728  Sterimol/B1: 2.21221  Sterimol/B2: 2.41783  Sterimol/B3: 5.21163
  Sterimol/B4: 5.74001  Sterimol/L: 10.1003 
 
 Surface and Volume Properties
  Accessible surface: 364.812  Positive charged surface: 236.428  Negative charged surface: 128.383  Volume: 189
  Hydrophobic surface: 175.429  Hydrophilic surface: 189.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00002588
ACROSORGANICS-ZINC00001086