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NANOSIN-ZINC03878479

 MMsINC code: MMs02203045
Type: Neutral
Formula: C16H19NO4
SMILES:   O1C(C)C(O)C(O)C(O)C1Nc1c2c(ccc1)cccc2
InChI:   InChI=1/C16H19NO4/c1-9-13(18)14(19)15(20)16(21-9)17-12-8-4-6-10-5-2-3-7-11(10)12/h2-9,13-20H,1H3/t9-,13+,14+,15+,16-/m1/s1

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Potential Energy
Epot(MMFF94)=122.794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.331 g/mol  logS: -2.95102  SlogP: 1.0792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118628  Sterimol/B1: 2.21902  Sterimol/B2: 3.29749  Sterimol/B3: 5.69598
  Sterimol/B4: 5.96276  Sterimol/L: 14.0886 
 
 Surface and Volume Properties
  Accessible surface: 510.793  Positive charged surface: 316.81  Negative charged surface: 183.911  Volume: 273.125
  Hydrophobic surface: 371.486  Hydrophilic surface: 139.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.