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AURORAFEINCHEMIE-ZINC04029585

 MMsINC code: MMs00463522
Type: Neutral
Formula: C23H34O5
SMILES:   O(C(=O)CCC(O)=O)C1CC2CCC3C4CCC(=O)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C23H34O5/c1-22-11-9-15(28-21(27)8-7-20(25)26)13-14(22)3-4-16-17-5-6-19(24)23(17,2)12-10-18(16)22/h14-18H,3-13H2,1-2H3,(H,25,26)/t14-,15-,16-,17+,18-,22-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.8792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.52 g/mol  logS: -4.917  SlogP: 4.3748  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0766665  Sterimol/B1: 1.969  Sterimol/B2: 3.81184  Sterimol/B3: 5.18184
  Sterimol/B4: 6.29028  Sterimol/L: 20.5187 
 
 Surface and Volume Properties
  Accessible surface: 634.779  Positive charged surface: 435.696  Negative charged surface: 199.083  Volume: 382
  Hydrophobic surface: 436.222  Hydrophilic surface: 198.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00463523
AURORAFEINCHEMIE-ZINC04029585