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NCID-ZINC04804617

 MMsINC code: MMs02408764
Type: Neutral
Formula: C28H32O5
SMILES:   O(C1(O)C(=O)c2c(cccc2)C1=O)C1CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)
CC3)C
InChI:   InChI=1/C28H32O5/c1-26-13-11-17(29)15-16(26)7-8-20-21-9-10-23(27(21,2)14-12-22(20)26)33-28(32)24(30)18-5-3-4-6-19(18)25(28)31/h3-6,15,20-23,32H,7-14H2,1-2H3/t20-,21+,22+,23+,26-,27+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.559 g/mol  logS: -7.21567  SlogP: 4.6713  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0969101  Sterimol/B1: 2.41346  Sterimol/B2: 3.89787  Sterimol/B3: 5.73634
  Sterimol/B4: 6.60019  Sterimol/L: 17.0676 
 
 Surface and Volume Properties
  Accessible surface: 667.253  Positive charged surface: 410.737  Negative charged surface: 256.517  Volume: 428.75
  Hydrophobic surface: 495.858  Hydrophilic surface: 171.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.