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NCID-ZINC05496233

 MMsINC code: MMs02467640
Type: Neutral
Formula: C22H27NO5
SMILES:   O1C(C(O)C(=O)CN(Cc2ccccc2)Cc2ccccc2)C(O)COC1C
InChI:   InChI=1/C22H27NO5/c1-16-27-15-20(25)22(28-16)21(26)19(24)14-23(12-17-8-4-2-5-9-17)13-18-10-6-3-7-11-18/h2-11,16,20-22,25-26H,12-15H2,1H3/t16-,20-,21-,22-/m1/s1

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Potential Energy
Epot(MMFF94)=141.332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.46 g/mol  logS: -3.59256  SlogP: 2.2739  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.102249  Sterimol/B1: 2.32179  Sterimol/B2: 4.13865  Sterimol/B3: 5.57594
  Sterimol/B4: 6.57896  Sterimol/L: 16.7111 
 
 Surface and Volume Properties
  Accessible surface: 605.29  Positive charged surface: 385.814  Negative charged surface: 219.476  Volume: 375.375
  Hydrophobic surface: 455.122  Hydrophilic surface: 150.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02467641
NCID-ZINC05496233