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IBS-ZINC02154068

 MMsINC code: MMs01796437
Type: Neutral
Formula: C20H33NO4
SMILES:   O1C2C(C(CNCCCOCC)C1=O)C(O)C1(C(C2)=CCCC1C)C
InChI:   InChI=1/C20H33NO4/c1-4-24-10-6-9-21-12-15-17-16(25-19(15)23)11-14-8-5-7-13(2)20(14,3)18(17)22/h8,13,15-18,21-22H,4-7,9-12H2,1-3H3/t13-,15+,16+,17-,18+,20+/m1/s1

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Potential Energy
Epot(MMFF94)=94.28 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.487 g/mol  logS: -2.29722  SlogP: 2.2876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.066976  Sterimol/B1: 3.98548  Sterimol/B2: 4.06494  Sterimol/B3: 4.48402
  Sterimol/B4: 6.13862  Sterimol/L: 19.0862 
 
 Surface and Volume Properties
  Accessible surface: 627.624  Positive charged surface: 471.267  Negative charged surface: 156.356  Volume: 355.75
  Hydrophobic surface: 459.759  Hydrophilic surface: 167.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01796438
IBS-ZINC02154068