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NIH-ZINC04383510

 MMsINC code: MMs02534904
Type: Neutral
Formula: C27H32N2O6
SMILES:   O1CCCC1CN(C(C(=O)NC1CCCC1)c1ccc(O)cc1)C(=O)C1Oc2c(OC1)cccc2
InChI:   InChI=1/C27H32N2O6/c30-20-13-11-18(12-14-20)25(26(31)28-19-6-1-2-7-19)29(16-21-8-5-15-33-21)27(32)24-17-34-22-9-3-4-10-23(22)35-24/h3-4,9-14,19,21,24-25,30H,1-2,5-8,15-17H2,(H,28,31)/t21-,24-,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.561 g/mol  logS: -4.93052  SlogP: 3.4352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0943713  Sterimol/B1: 4.22199  Sterimol/B2: 4.33352  Sterimol/B3: 7.02218
  Sterimol/B4: 7.30628  Sterimol/L: 19.1577 
 
 Surface and Volume Properties
  Accessible surface: 765.756  Positive charged surface: 535.864  Negative charged surface: 229.892  Volume: 456.75
  Hydrophobic surface: 667.129  Hydrophilic surface: 98.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.