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IBS-ZINC02135617

 MMsINC code: MMs01793840
Type: Neutral
Formula: C27H36N2O5
SMILES:   O(C)c1c(OC)c2C=3C(=CC(=O)C(NCCCCCC)=CC=3)C(NC(=O)C)CCc2cc1OC
InChI:   InChI=1/C27H36N2O5/c1-6-7-8-9-14-28-22-13-11-19-20(16-23(22)31)21(29-17(2)30)12-10-18-15-24(32-3)26(33-4)27(34-5)25(18)19/h11,13,15-16,21H,6-10,12,14H2,1-5H3,(H,28,31)(H,29,30)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.594 g/mol  logS: -5.99911  SlogP: 4.10957  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0793611  Sterimol/B1: 4.41738  Sterimol/B2: 5.08577  Sterimol/B3: 5.79547
  Sterimol/B4: 8.47398  Sterimol/L: 21.5628 
 
 Surface and Volume Properties
  Accessible surface: 802.626  Positive charged surface: 631.568  Negative charged surface: 171.058  Volume: 466.875
  Hydrophobic surface: 673.865  Hydrophilic surface: 128.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.