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PUBCHEM-ZINC02011469

 MMsINC code: MMs02849500
Type: Neutral
Formula: C10H12O3
SMILES:   Oc1ccc(cc1)C(CC)C(O)=O
InChI:   InChI=1/C10H12O3/c1-2-9(10(12)13)7-3-5-8(11)6-4-7/h3-6,9,11H,2H2,1H3,(H,12,13)/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.0062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.203 g/mol  logS: -1.77079  SlogP: 1.9704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154383  Sterimol/B1: 2.44394  Sterimol/B2: 2.79805  Sterimol/B3: 3.89699
  Sterimol/B4: 4.21459  Sterimol/L: 11.5415 
 
 Surface and Volume Properties
  Accessible surface: 377.988  Positive charged surface: 238.739  Negative charged surface: 139.249  Volume: 175.625
  Hydrophobic surface: 226.415  Hydrophilic surface: 151.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02849501
PUBCHEM-ZINC02011469