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NCID-ZINC05783575

 MMsINC code: MMs02497532
Type: Neutral
Formula: C23H31NO3
SMILES:   O(C)c1cc2CCC3C4CC(=O)N(CCCC)C(=O)C4(CCC3c2cc1)C
InChI:   InChI=1/C23H31NO3/c1-4-5-12-24-21(25)14-20-19-8-6-15-13-16(27-3)7-9-17(15)18(19)10-11-23(20,2)22(24)26/h7,9,13,18-20H,4-6,8,10-12,14H2,1-3H3/t18-,19+,20+,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.505 g/mol  logS: -5.48988  SlogP: 4.31647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153052  Sterimol/B1: 2.51432  Sterimol/B2: 3.38326  Sterimol/B3: 4.93311
  Sterimol/B4: 10.0793  Sterimol/L: 14.7488 
 
 Surface and Volume Properties
  Accessible surface: 590.248  Positive charged surface: 426.083  Negative charged surface: 164.165  Volume: 364.75
  Hydrophobic surface: 495.386  Hydrophilic surface: 94.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.