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AURORAFEINCHEMIE-ZINC04090529

 MMsINC code: MMs00468568
Type: Neutral
Formula: C18H22O4
SMILES:   OC1C2(C(CC1O)C1CC(=O)c3cc(O)ccc3C1CC2)C
InChI:   InChI=1/C18H22O4/c1-18-5-4-11-10-3-2-9(19)6-13(10)15(20)7-12(11)14(18)8-16(21)17(18)22/h2-3,6,11-12,14,16-17,19,21-22H,4-5,7-8H2,1H3/t11-,12+,14+,16-,17+,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.37 g/mol  logS: -2.82376  SlogP: 2.2202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11297  Sterimol/B1: 2.11435  Sterimol/B2: 4.00149  Sterimol/B3: 5.02852
  Sterimol/B4: 5.31128  Sterimol/L: 14.6217 
 
 Surface and Volume Properties
  Accessible surface: 488.679  Positive charged surface: 328.374  Negative charged surface: 160.305  Volume: 286.75
  Hydrophobic surface: 299.045  Hydrophilic surface: 189.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.