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NCID-ZINC05179475

 MMsINC code: MMs02445901
Type: Ionized
Formula: C33H53O5-
SMILES:   O1c2c(CCC1(CCCC(CCCC(CCCC(C)C)C)C)C)c(C)c(OC(=O)CCC(=O)[O-])
c(C)c2C
InChI:   InChI=1/C33H54O5/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-20-33(8)21-19-28-27(7)31(25(5)26(6)32(28)38-33)37-30(36)18-17-29(34)35/h22-24H,9-21H2,1-8H3,(H,34,35)/p-1/t23-,24-,33-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.5132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 529.782 g/mol  logS: -10.7379  SlogP: 7.57013  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0159731  Sterimol/B1: 2.54931  Sterimol/B2: 2.60697  Sterimol/B3: 4.61703
  Sterimol/B4: 7.51113  Sterimol/L: 31.2549 
 
 Surface and Volume Properties
  Accessible surface: 985.648  Positive charged surface: 702.213  Negative charged surface: 283.435  Volume: 582.125
  Hydrophobic surface: 773.013  Hydrophilic surface: 212.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Parent related molecule:


MMs02445900
NCID-ZINC05179475