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NCID-ZINC04538409

 MMsINC code: MMs02390795
Type: Neutral
Formula: C27H32O3
SMILES:   O(C(=O)CCc1ccccc1)C1CCC2C3C(CCC12C)c1c(cc(O)cc1)CC3
InChI:   InChI=1/C27H32O3/c1-27-16-15-22-21-11-9-20(28)17-19(21)8-10-23(22)24(27)12-13-25(27)30-26(29)14-7-18-5-3-2-4-6-18/h2-6,9,11,17,22-25,28H,7-8,10,12-16H2,1H3/t22-,23-,24+,25+,27+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.55 g/mol  logS: -6.54039  SlogP: 5.79284  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0383219  Sterimol/B1: 2.04799  Sterimol/B2: 4.82479  Sterimol/B3: 4.94037
  Sterimol/B4: 5.41144  Sterimol/L: 21.614 
 
 Surface and Volume Properties
  Accessible surface: 701.039  Positive charged surface: 464.018  Negative charged surface: 237.02  Volume: 413.25
  Hydrophobic surface: 608.779  Hydrophilic surface: 92.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.