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CHEMDIV-ZINC05291891

 MMsINC code: MMs00995659
Type: Neutral
Formula: C28H36O3
SMILES:   O(C(=O)C)C1CCCC2CCC3C4CC=C(C(=O)c5ccccc5)C4(CCC3C12C)C
InChI:   InChI=1/C28H36O3/c1-18(29)31-25-11-7-10-20-12-13-21-22-14-15-24(26(30)19-8-5-4-6-9-19)27(22,2)17-16-23(21)28(20,25)3/h4-6,8-9,15,20-23,25H,7,10-14,16-17H2,1-3H3/t20-,21-,22+,23+,25-,27+,28+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.593 g/mol  logS: -7.87312  SlogP: 6.38  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.135445  Sterimol/B1: 2.33455  Sterimol/B2: 3.06119  Sterimol/B3: 4.78501
  Sterimol/B4: 9.85261  Sterimol/L: 16.5457 
 
 Surface and Volume Properties
  Accessible surface: 661.213  Positive charged surface: 425.285  Negative charged surface: 235.928  Volume: 428.75
  Hydrophobic surface: 562.751  Hydrophilic surface: 98.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.