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PUBCHEM-ZINC06891244

 MMsINC code: MMs03892052
Type: Neutral
Formula: C22H23NO5
SMILES:   o1ncc(c1-c1cc(CCC)c(OC)cc1O)-c1cc2OCCCOc2cc1
InChI:   InChI=1/C22H23NO5/c1-3-5-15-10-16(18(24)12-20(15)25-2)22-17(13-23-28-22)14-6-7-19-21(11-14)27-9-4-8-26-19/h6-7,10-13,24H,3-5,8-9H2,1-2H3

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Potential Energy
Epot(MMFF94)=119.948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.428 g/mol  logS: -6.1835  SlogP: 4.83657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177265  Sterimol/B1: 2.07393  Sterimol/B2: 2.38268  Sterimol/B3: 6.22101
  Sterimol/B4: 10.6765  Sterimol/L: 14.9321 
 
 Surface and Volume Properties
  Accessible surface: 637.335  Positive charged surface: 469.961  Negative charged surface: 167.374  Volume: 365.125
  Hydrophobic surface: 520.58  Hydrophilic surface: 116.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.