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PUBCHEM-ZINC02127690

 MMsINC code: MMs02874207
Type: Neutral
Formula: C17H18O3
SMILES:   OC(=O)Cc1ccc(cc1)-c1cc(ccc1)CCCO
InChI:   InChI=1/C17H18O3/c18-10-2-4-13-3-1-5-16(11-13)15-8-6-14(7-9-15)12-17(19)20/h1,3,5-9,11,18H,2,4,10,12H2,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.0223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.328 g/mol  logS: -3.87639  SlogP: 2.90554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367541  Sterimol/B1: 2.54185  Sterimol/B2: 3.11744  Sterimol/B3: 3.27592
  Sterimol/B4: 6.99481  Sterimol/L: 17.0129 
 
 Surface and Volume Properties
  Accessible surface: 537.841  Positive charged surface: 327.316  Negative charged surface: 199.454  Volume: 276.25
  Hydrophobic surface: 389.193  Hydrophilic surface: 148.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02874208
PUBCHEM-ZINC02127690