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PUBCHEM-ZINC02135542

 MMsINC code: MMs02874890
Type: Neutral
Formula: C18H18O3
SMILES:   OC(=O)C(=O)Cc1cc(ccc1)-c1cc(ccc1)CCC
InChI:   InChI=1/C18H18O3/c1-2-5-13-6-3-8-15(10-13)16-9-4-7-14(11-16)12-17(19)18(20)21/h3-4,6-11H,2,5,12H2,1H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.6063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.339 g/mol  logS: -5.67784  SlogP: 3.50224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562259  Sterimol/B1: 2.90605  Sterimol/B2: 3.8259  Sterimol/B3: 4.5007
  Sterimol/B4: 5.85923  Sterimol/L: 17.2131 
 
 Surface and Volume Properties
  Accessible surface: 549.908  Positive charged surface: 311.314  Negative charged surface: 228.236  Volume: 283.25
  Hydrophobic surface: 392.868  Hydrophilic surface: 157.04
 
 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


MMs02874891
PUBCHEM-ZINC02135542