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NCID-ZINC05496242

 MMsINC code: MMs02467657
Type: Ionized
Formula: C27H30NO5+
SMILES:   O1C(C(O)C(=O)C[NH+](Cc2ccccc2)Cc2ccccc2)C(O)COC1c1ccccc1
InChI:   InChI=1/C27H29NO5/c29-23(25(31)26-24(30)19-32-27(33-26)22-14-8-3-9-15-22)18-28(16-20-10-4-1-5-11-20)17-21-12-6-2-7-13-21/h1-15,24-27,30-31H,16-19H2/p+1/t24-,25+,26-,27+/m1/s1

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Potential Energy
Epot(MMFF94)=94.8016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.539 g/mol  logS: -5.00886  SlogP: 2.3051  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.19184  Sterimol/B1: 2.47215  Sterimol/B2: 2.7698  Sterimol/B3: 6.73494
  Sterimol/B4: 10.0686  Sterimol/L: 16.6796 
 
 Surface and Volume Properties
  Accessible surface: 719.381  Positive charged surface: 452.154  Negative charged surface: 267.227  Volume: 447.75
  Hydrophobic surface: 622.562  Hydrophilic surface: 96.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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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MMs02467656
NCID-ZINC05496242