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ENAMINE-ZINC07015531

 MMsINC code: MMs01720669
Type: Neutral
Formula: C22H31NO6
SMILES:   O(C)c1cc(ccc1OC)CCNCC(O)COCc1cc(OC)c(OC)cc1
InChI:   InChI=1/C22H31NO6/c1-25-19-7-5-16(11-21(19)27-3)9-10-23-13-18(24)15-29-14-17-6-8-20(26-2)22(12-17)28-4/h5-8,11-12,18,23-24H,9-10,13-15H2,1-4H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.491 g/mol  logS: -3.09637  SlogP: 2.69717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232238  Sterimol/B1: 2.4966  Sterimol/B2: 2.93721  Sterimol/B3: 4.18692
  Sterimol/B4: 7.1556  Sterimol/L: 24.6995 
 
 Surface and Volume Properties
  Accessible surface: 783.92  Positive charged surface: 637.797  Negative charged surface: 146.123  Volume: 406.25
  Hydrophobic surface: 676.789  Hydrophilic surface: 107.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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


MMs01720670
ENAMINE-ZINC07015531