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NCID-ZINC05812135

 MMsINC code: MMs02501335
Type: Neutral
Formula: C29H34O9
SMILES:   O1c2c(Oc3c(c(cc(OC)c3)CC(=O)CCCCC)C1=O)c(CC(=O)CCCCC)c(C(O)=
O)c(O)c2
InChI:   InChI=1/C29H34O9/c1-4-6-8-10-18(30)12-17-13-20(36-3)15-23-25(17)29(35)38-24-16-22(32)26(28(33)34)21(27(24)37-23)14-19(31)11-9-7-5-2/h13,15-16,32H,4-12,14H2,1-3H3,(H,33,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 526.582 g/mol  logS: -7.53632  SlogP: 5.80764  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0754464  Sterimol/B1: 3.76988  Sterimol/B2: 5.55819  Sterimol/B3: 5.7986
  Sterimol/B4: 7.92737  Sterimol/L: 24.046 
 
 Surface and Volume Properties
  Accessible surface: 888.269  Positive charged surface: 625.297  Negative charged surface: 262.972  Volume: 494.75
  Hydrophobic surface: 631.216  Hydrophilic surface: 257.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Ions/Tautomers related molecules


MMs02501336
NCID-ZINC05812135