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PUBCHEM-ZINC02018019

 MMsINC code: MMs02853700
Type: Neutral
Formula: C10H12O3
SMILES:   Oc1cc(ccc1O)C(=O)CCC
InChI:   InChI=1/C10H12O3/c1-2-3-8(11)7-4-5-9(12)10(13)6-7/h4-6,12-13H,2-3H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.6012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.203 g/mol  logS: -1.69024  SlogP: 2.0806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0240316  Sterimol/B1: 2.38406  Sterimol/B2: 2.45563  Sterimol/B3: 3.67386
  Sterimol/B4: 4.16257  Sterimol/L: 13.1103 
 
 Surface and Volume Properties
  Accessible surface: 393.621  Positive charged surface: 254.211  Negative charged surface: 139.41  Volume: 176.875
  Hydrophobic surface: 241.516  Hydrophilic surface: 152.105
 
 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: no related molecules available.