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NCID-ZINC05086128

 MMsINC code: MMs02439228
Type: Neutral
Formula: C27H40O3
SMILES:   O(C(=O)CCC1CCCC1)C1CCC2C3C(C4C(CC3C)=CC(=O)CC4)CCC12C
InChI:   InChI=1/C27H40O3/c1-17-15-19-16-20(28)8-9-21(19)22-13-14-27(2)23(26(17)22)10-11-24(27)30-25(29)12-7-18-5-3-4-6-18/h16-18,21-24,26H,3-15H2,1-2H3/t17-,21-,22-,23+,24+,26-,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.614 g/mol  logS: -7.75797  SlogP: 6.2564  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.113228  Sterimol/B1: 3.23601  Sterimol/B2: 4.99701  Sterimol/B3: 6.18119
  Sterimol/B4: 6.19596  Sterimol/L: 16.8208 
 
 Surface and Volume Properties
  Accessible surface: 655.822  Positive charged surface: 479.969  Negative charged surface: 175.853  Volume: 429.5
  Hydrophobic surface: 549.436  Hydrophilic surface: 106.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.