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CHEMDIV-ZINC06751380

 MMsINC code: MMs01014344
Type: Neutral
Formula: C23H29NO4
SMILES:   O1c2c(c3c(oc(C(=O)NC4CCCC4)c3C)cc2)C(O)CC12CCCCC2
InChI:   InChI=1/C23H29NO4/c1-14-19-17(27-21(14)22(26)24-15-7-3-4-8-15)9-10-18-20(19)16(25)13-23(28-18)11-5-2-6-12-23/h9-10,15-16,25H,2-8,11-13H2,1H3,(H,24,26)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.1299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.488 g/mol  logS: -5.8888  SlogP: 5.02792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530182  Sterimol/B1: 2.3493  Sterimol/B2: 3.48225  Sterimol/B3: 4.04748
  Sterimol/B4: 7.11024  Sterimol/L: 19.2605 
 
 Surface and Volume Properties
  Accessible surface: 639.033  Positive charged surface: 470.277  Negative charged surface: 163.384  Volume: 374
  Hydrophobic surface: 569.048  Hydrophilic surface: 69.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.