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NANOSIN-ZINC04661324

 MMsINC code: MMs02209084
Type: Neutral
Formula: C30H46O2
SMILES:   O(C(=O)c1ccc(cc1)C1CC(CC1)CCCCC)C12CCC(CC1)(CC2)CCCCC
InChI:   InChI=1/C30H46O2/c1-3-5-7-9-24-10-11-27(23-24)25-12-14-26(15-13-25)28(31)32-30-20-17-29(18-21-30,19-22-30)16-8-6-4-2/h12-15,24,27H,3-11,16-23H2,1-2H3/t24-,27+,29-,30-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.696 g/mol  logS: -11.2497  SlogP: 8.9807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0200386  Sterimol/B1: 2.22169  Sterimol/B2: 3.31165  Sterimol/B3: 3.92919
  Sterimol/B4: 7.99285  Sterimol/L: 27.6087 
 
 Surface and Volume Properties
  Accessible surface: 843.734  Positive charged surface: 645.922  Negative charged surface: 197.813  Volume: 485.875
  Hydrophobic surface: 779.478  Hydrophilic surface: 64.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.