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FDA-ZINC08101106

 MMsINC code: MMs01727616
Type: Neutral
Formula: C29H44O3
SMILES:   O(C(=O)CCCCCCCCCC)C1CCC2C3C(CCC12C)c1c(cc(O)cc1)CC3
InChI:   InChI=1/C29H44O3/c1-3-4-5-6-7-8-9-10-11-28(31)32-27-17-16-26-25-14-12-21-20-22(30)13-15-23(21)24(25)18-19-29(26,27)2/h13,15,20,24-27,30H,3-12,14,16-19H2,1-2H3/t24-,25-,26+,27+,29-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.4316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.668 g/mol  logS: -9.15999  SlogP: 7.69087  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0499645  Sterimol/B1: 3.82227  Sterimol/B2: 4.26807  Sterimol/B3: 5.74585
  Sterimol/B4: 7.70366  Sterimol/L: 21.9504 
 
 Surface and Volume Properties
  Accessible surface: 804.597  Positive charged surface: 609.422  Negative charged surface: 195.175  Volume: 473.125
  Hydrophobic surface: 689.18  Hydrophilic surface: 115.417
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.