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NCID-ZINC05104363

 MMsINC code: MMs02440699
Type: Neutral
Formula: C18H22O4
SMILES:   O(C(=O)c1ccccc1C(O)=O)C1CC2C(CC1)CCCC2
InChI:   InChI=1/C18H22O4/c19-17(20)15-7-3-4-8-16(15)18(21)22-14-10-9-12-5-1-2-6-13(12)11-14/h3-4,7-8,12-14H,1-2,5-6,9-11H2,(H,19,20)/t12-,13+,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.6188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.37 g/mol  logS: -5.16599  SlogP: 3.9005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0815544  Sterimol/B1: 3.49209  Sterimol/B2: 3.81093  Sterimol/B3: 4.10169
  Sterimol/B4: 6.26251  Sterimol/L: 15.8769 
 
 Surface and Volume Properties
  Accessible surface: 541.808  Positive charged surface: 368.221  Negative charged surface: 173.587  Volume: 293.625
  Hydrophobic surface: 437.007  Hydrophilic surface: 104.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02440700
NCID-ZINC05104363