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NANOSIN-ZINC02027567

 MMsINC code: MMs02201807
Type: Neutral
Formula: C29H25NO4
SMILES:   O=C1N(C(=O)C2C1C1c3c(C2c2c1cccc2)cccc3)c1cc(ccc1)C(OCCCC)=O
InChI:   InChI=1/C29H25NO4/c1-2-3-15-34-29(33)17-9-8-10-18(16-17)30-27(31)25-23-19-11-4-5-12-20(19)24(26(25)28(30)32)22-14-7-6-13-21(22)23/h4-14,16,23-26H,2-3,15H2,1H3/t23-,24+,25-,26+

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Potential Energy
Epot(MMFF94)=118.262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.522 g/mol  logS: -6.60868  SlogP: 5.0401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477128  Sterimol/B1: 3.93939  Sterimol/B2: 4.3045  Sterimol/B3: 4.45495
  Sterimol/B4: 6.11386  Sterimol/L: 22.4209 
 
 Surface and Volume Properties
  Accessible surface: 735.113  Positive charged surface: 450.602  Negative charged surface: 284.511  Volume: 432
  Hydrophobic surface: 616.384  Hydrophilic surface: 118.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.