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NCID-ZINC05338989

 MMsINC code: MMs02452155
Type: Neutral
Formula: C27H40O3
SMILES:   O(C(=O)CCC(C)C)C1CC2=CC=C3C4CCC(C(=O)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C27H40O3/c1-17(2)6-11-25(29)30-20-12-14-26(4)19(16-20)7-8-21-23-10-9-22(18(3)28)27(23,5)15-13-24(21)26/h7-8,17,20,22-24H,6,9-16H2,1-5H3/t20-,22-,23-,24-,26+,27+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.04 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.614 g/mol  logS: -6.82432  SlogP: 6.4225  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0966198  Sterimol/B1: 2.49166  Sterimol/B2: 3.95436  Sterimol/B3: 4.26759
  Sterimol/B4: 9.03808  Sterimol/L: 18.9355 
 
 Surface and Volume Properties
  Accessible surface: 696.128  Positive charged surface: 498.928  Negative charged surface: 197.2  Volume: 432.375
  Hydrophobic surface: 578.81  Hydrophilic surface: 117.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.