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NCID-ZINC06004036

 MMsINC code: MMs02515214
Type: Neutral
Formula: C23H27NO7
SMILES:   O1c2c(cc3OCOc3c2)C(C(C)C1N1CCOCC1)c1cc(OC)c(O)c(OC)c1
InChI:   InChI=1/C23H27NO7/c1-13-21(14-8-19(26-2)22(25)20(9-14)27-3)15-10-17-18(30-12-29-17)11-16(15)31-23(13)24-4-6-28-7-5-24/h8-11,13,21,23,25H,4-7,12H2,1-3H3/t13-,21-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.469 g/mol  logS: -3.42914  SlogP: 2.9568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.233654  Sterimol/B1: 4.24355  Sterimol/B2: 5.7388  Sterimol/B3: 5.85119
  Sterimol/B4: 8.20355  Sterimol/L: 14.7203 
 
 Surface and Volume Properties
  Accessible surface: 663.365  Positive charged surface: 540.102  Negative charged surface: 123.262  Volume: 392.375
  Hydrophobic surface: 516.472  Hydrophilic surface: 146.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 8  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.