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NANOSIN-ZINC04256205

 MMsINC code: MMs02204576
Type: Neutral
Formula: C27H41NO4
SMILES:   O(C(=O)c1ccc(nc1)C(OC1CC(CCC1C(C)C)C)=O)C1CC(CCC1C(C)C)C
InChI:   InChI=1/C27H41NO4/c1-16(2)21-10-7-18(5)13-24(21)31-26(29)20-9-12-23(28-15-20)27(30)32-25-14-19(6)8-11-22(25)17(3)4/h9,12,15-19,21-22,24-25H,7-8,10-11,13-14H2,1-6H3/t18-,19-,21+,22-,24-,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.91 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.628 g/mol  logS: -7.48026  SlogP: 6.3168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0852074  Sterimol/B1: 2.21899  Sterimol/B2: 3.9767  Sterimol/B3: 5.86691
  Sterimol/B4: 8.77184  Sterimol/L: 18.3367 
 
 Surface and Volume Properties
  Accessible surface: 766.136  Positive charged surface: 546.05  Negative charged surface: 220.086  Volume: 460.375
  Hydrophobic surface: 603.034  Hydrophilic surface: 163.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.