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NCID-ZINC05823162

 MMsINC code: MMs02502946
Type: Neutral
Formula: C20H26O3
SMILES:   O(CC)c1cc2C3C(C4CCC(O)C4(CC3)C)C=Cc2cc1O
InChI:   InChI=1/C20H26O3/c1-3-23-18-11-15-12(10-17(18)21)4-5-14-13(15)8-9-20(2)16(14)6-7-19(20)22/h4-5,10-11,13-14,16,19,21-22H,3,6-9H2,1-2H3/t13-,14+,16-,19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.425 g/mol  logS: -3.89181  SlogP: 4.0885  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627635  Sterimol/B1: 2.54345  Sterimol/B2: 3.37188  Sterimol/B3: 3.55742
  Sterimol/B4: 8.00962  Sterimol/L: 15.1522 
 
 Surface and Volume Properties
  Accessible surface: 547.989  Positive charged surface: 400.726  Negative charged surface: 147.264  Volume: 316.125
  Hydrophobic surface: 403.471  Hydrophilic surface: 144.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.