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PUBCHEM-ZINC05764970

 MMsINC code: MMs03378491
Type: Neutral
Formula: C23H29ClO5
SMILES:   Clc1c(C)c(C=O)c(O)c(C\C=C(/CC\C=C(\C)/C2OC(C)(C)C(=O)C2)\C)c
1O
InChI:   InChI=1/C23H29ClO5/c1-13(7-6-8-14(2)18-11-19(26)23(4,5)29-18)9-10-16-21(27)17(12-25)15(3)20(24)22(16)28/h8-9,12,18,27-28H,6-7,10-11H2,1-5H3/b13-9-,14-8-/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=125.733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.933 g/mol  logS: -5.13268  SlogP: 5.22399  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.178515  Sterimol/B1: 3.54749  Sterimol/B2: 3.78137  Sterimol/B3: 5.95025
  Sterimol/B4: 7.5976  Sterimol/L: 16.6216 
 
 Surface and Volume Properties
  Accessible surface: 693.715  Positive charged surface: 409.779  Negative charged surface: 283.936  Volume: 408.5
  Hydrophobic surface: 482.276  Hydrophilic surface: 211.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.