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NCID-ZINC04523105

 MMsINC code: MMs02389582
Type: Neutral
Formula: C16H25NO4
SMILES:   O1C(C(O)CNc2cc(C)c(cc2)C)C(OC1(C)C)CO
InChI:   InChI=1/C16H25NO4/c1-10-5-6-12(7-11(10)2)17-8-13(19)15-14(9-18)20-16(3,4)21-15/h5-7,13-15,17-19H,8-9H2,1-4H3/t13-,14-,15-/m0/s1

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Potential Energy
Epot(MMFF94)=91.8513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.379 g/mol  logS: -2.8686  SlogP: 1.58864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592328  Sterimol/B1: 2.60823  Sterimol/B2: 3.27753  Sterimol/B3: 4.62503
  Sterimol/B4: 6.1411  Sterimol/L: 15.6133 
 
 Surface and Volume Properties
  Accessible surface: 577.772  Positive charged surface: 393.57  Negative charged surface: 184.202  Volume: 298.75
  Hydrophobic surface: 425.902  Hydrophilic surface: 151.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.