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SIAL-ZINC00639961

 MMsINC code: MMs03913546
Type: Neutral
Formula: C25H43NO2
SMILES:   OC1CC2CCC3C4CCC(C(CCCC(=O)N)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C25H43NO2/c1-16(5-4-6-23(26)28)20-9-10-21-19-8-7-17-15-18(27)11-13-24(17,2)22(19)12-14-25(20,21)3/h16-22,27H,4-15H2,1-3H3,(H2,26,28)/t16-,17+,18+,19+,20-,21-,22+,24+,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.624 g/mol  logS: -9.03335  SlogP: 5.2979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0975006  Sterimol/B1: 2.5533  Sterimol/B2: 3.56398  Sterimol/B3: 4.41089
  Sterimol/B4: 8.02245  Sterimol/L: 18.1177 
 
 Surface and Volume Properties
  Accessible surface: 641.241  Positive charged surface: 483.335  Negative charged surface: 157.907  Volume: 413.75
  Hydrophobic surface: 436.497  Hydrophilic surface: 204.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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.