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AURORAFEINCHEMIE-ZINC04082427

 MMsINC code: MMs00467308
Type: Neutral
Formula: C21H31N3O5
SMILES:   Oc1ccc(cc1)CC(NC(=O)C1CCN(CC1)C(=O)C(N)C(CC)C)C(O)=O
InChI:   InChI=1/C21H31N3O5/c1-3-13(2)18(22)20(27)24-10-8-15(9-11-24)19(26)23-17(21(28)29)12-14-4-6-16(25)7-5-14/h4-7,13,15,17-18,25H,3,8-12,22H2,1-2H3,(H,23,26)(H,28,29)/t13-,17+,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.8764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.495 g/mol  logS: -2.53914  SlogP: 1.11607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0828308  Sterimol/B1: 2.63459  Sterimol/B2: 3.94676  Sterimol/B3: 5.1568
  Sterimol/B4: 7.18798  Sterimol/L: 17.1136 
 
 Surface and Volume Properties
  Accessible surface: 680.72  Positive charged surface: 455.547  Negative charged surface: 225.174  Volume: 390.75
  Hydrophobic surface: 412.567  Hydrophilic surface: 268.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.