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IBS-ZINC02154529

 MMsINC code: MMs01796520
Type: Neutral
Formula: C20H33NO3
SMILES:   O1C2C(C(CNCCCCC)C1=O)C(O)C1(C(C2)=CCCC1C)C
InChI:   InChI=1/C20H33NO3/c1-4-5-6-10-21-12-15-17-16(24-19(15)23)11-14-9-7-8-13(2)20(14,3)18(17)22/h9,13,15-18,21-22H,4-8,10-12H2,1-3H3/t13-,15+,16+,17-,18-,20+/m1/s1

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Potential Energy
Epot(MMFF94)=81.9896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.488 g/mol  logS: -3.18502  SlogP: 3.0512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748921  Sterimol/B1: 3.50909  Sterimol/B2: 3.62971  Sterimol/B3: 4.49412
  Sterimol/B4: 6.86678  Sterimol/L: 18.0567 
 
 Surface and Volume Properties
  Accessible surface: 604.468  Positive charged surface: 450.33  Negative charged surface: 154.138  Volume: 348.125
  Hydrophobic surface: 444.363  Hydrophilic surface: 160.105
 
 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


MMs01796521
IBS-ZINC02154529