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NCID-ZINC06004973

 MMsINC code: MMs02515658
Type: Neutral
Formula: C27H42O5
SMILES:   OC1CC\C(=C/CC\C(=C/CC2(C(CCC1C)C(C(COC(=O)C)C)C(=O)C2=O)C)\C
)\C
InChI:   InChI=1/C27H42O5/c1-17-8-7-9-18(2)14-15-27(6)22(12-11-19(3)23(29)13-10-17)24(25(30)26(27)31)20(4)16-32-21(5)28/h8,14,19-20,22-24,29H,7,9-13,15-16H2,1-6H3/b17-8-,18-14-/t19-,20-,22+,23-,24+,27+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.65 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.628 g/mol  logS: -4.10783  SlogP: 5.21  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135859  Sterimol/B1: 2.22203  Sterimol/B2: 2.99502  Sterimol/B3: 6.99007
  Sterimol/B4: 9.66332  Sterimol/L: 17.6359 
 
 Surface and Volume Properties
  Accessible surface: 719.46  Positive charged surface: 466.255  Negative charged surface: 253.204  Volume: 466
  Hydrophobic surface: 502.707  Hydrophilic surface: 216.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.