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NCID-ZINC05493167

 MMsINC code: MMs02466600
Type: Neutral
Formula: C23H32Cl2O7
SMILES:   ClCCCC(OC1C2(C)C3(C(OC(C24OC4)C1OC(=O)CCCCl)C=C(CC3)C)CO)=O
InChI:   InChI=1/C23H32Cl2O7/c1-14-7-8-22(12-26)15(11-14)30-20-18(31-16(27)5-3-9-24)19(32-17(28)6-4-10-25)21(22,2)23(20)13-29-23/h11,15,18-20,26H,3-10,12-13H2,1-2H3/t15-,18-,19+,20-,21-,22+,23-/m0/s1

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Potential Energy
Epot(MMFF94)=199.955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.408 g/mol  logS: -4.24527  SlogP: 3.1231  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.450522  Sterimol/B1: 1.969  Sterimol/B2: 6.38214  Sterimol/B3: 7.0931
  Sterimol/B4: 9.37963  Sterimol/L: 14.8161 
 
 Surface and Volume Properties
  Accessible surface: 715.126  Positive charged surface: 428.224  Negative charged surface: 286.902  Volume: 432.75
  Hydrophobic surface: 453.871  Hydrophilic surface: 261.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: no related molecules available.