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NCID-ZINC05431517

 MMsINC code: MMs02461064
Type: Neutral
Formula: C23H29ClO4
SMILES:   Clc1c(C)c(C=O)c(O)c(C\C=C(\C=C\C2(C)C(C)C(=O)CCC2C)/C)c1O
InChI:   InChI=1/C23H29ClO4/c1-13(10-11-23(5)14(2)7-9-19(26)16(23)4)6-8-17-21(27)18(12-25)15(3)20(24)22(17)28/h6,10-12,14,16,27-28H,7-9H2,1-5H3/b11-10+,13-6+/t14-,16+,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.934 g/mol  logS: -6.14243  SlogP: 5.55849  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.114597  Sterimol/B1: 3.38625  Sterimol/B2: 3.86541  Sterimol/B3: 5.3315
  Sterimol/B4: 5.73875  Sterimol/L: 16.8155 
 
 Surface and Volume Properties
  Accessible surface: 646.972  Positive charged surface: 391.872  Negative charged surface: 255.1  Volume: 393.125
  Hydrophobic surface: 448.13  Hydrophilic surface: 198.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.