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IBS-ZINC02102760

 MMsINC code: MMs01785429
Type: Neutral
Formula: C21H35NO3
SMILES:   O1C2C(C(CNCCCCCC)C1=O)C(O)C1(C(C2)=CCCC1C)C
InChI:   InChI=1/C21H35NO3/c1-4-5-6-7-11-22-13-16-18-17(25-20(16)24)12-15-10-8-9-14(2)21(15,3)19(18)23/h10,14,16-19,22-23H,4-9,11-13H2,1-3H3/t14-,16-,17-,18+,19+,21-/m0/s1

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Potential Energy
Epot(MMFF94)=90.0496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.515 g/mol  logS: -3.70024  SlogP: 3.4413  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618926  Sterimol/B1: 3.82851  Sterimol/B2: 4.32648  Sterimol/B3: 4.34263
  Sterimol/B4: 6.20779  Sterimol/L: 18.9623 
 
 Surface and Volume Properties
  Accessible surface: 633.599  Positive charged surface: 474.158  Negative charged surface: 159.442  Volume: 364.875
  Hydrophobic surface: 482.154  Hydrophilic surface: 151.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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


MMs01785430
IBS-ZINC02102760