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NCID-ZINC05496237

 MMsINC code: MMs02467646
Type: Neutral
Formula: C24H31NO5
SMILES:   O1C(C(O)C(=O)CN(Cc2ccccc2)Cc2ccccc2)C(O)COC1CCC
InChI:   InChI=1/C24H31NO5/c1-2-9-22-29-17-21(27)24(30-22)23(28)20(26)16-25(14-18-10-5-3-6-11-18)15-19-12-7-4-8-13-19/h3-8,10-13,21-24,27-28H,2,9,14-17H2,1H3/t21-,22-,23+,24+/m0/s1

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Potential Energy
Epot(MMFF94)=127.367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.514 g/mol  logS: -4.30955  SlogP: 3.0541  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.133255  Sterimol/B1: 3.45115  Sterimol/B2: 4.34052  Sterimol/B3: 4.44602
  Sterimol/B4: 8.65504  Sterimol/L: 15.825 
 
 Surface and Volume Properties
  Accessible surface: 650.908  Positive charged surface: 444.243  Negative charged surface: 206.665  Volume: 412.125
  Hydrophobic surface: 516.133  Hydrophilic surface: 134.775
 
 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


MMs02467647
NCID-ZINC05496237