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NCID-ZINC05824249

 MMsINC code: MMs02503362
Type: Neutral
Formula: C15H18O4
SMILES:   O(C)c1ccc(cc1)C1CCC(O)C=C1C(OC)=O
InChI:   InChI=1/C15H18O4/c1-18-12-6-3-10(4-7-12)13-8-5-11(16)9-14(13)15(17)19-2/h3-4,6-7,9,11,13,16H,5,8H2,1-2H3/t11-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.8673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.305 g/mol  logS: -2.61827  SlogP: 2.0329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165108  Sterimol/B1: 2.26343  Sterimol/B2: 2.71118  Sterimol/B3: 5.19582
  Sterimol/B4: 6.947  Sterimol/L: 14.2798 
 
 Surface and Volume Properties
  Accessible surface: 485.937  Positive charged surface: 370.415  Negative charged surface: 115.522  Volume: 255.875
  Hydrophobic surface: 382.184  Hydrophilic surface: 103.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.