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IBS-ZINC04027463

 MMsINC code: MMs01875293
Type: Neutral
Formula: C18H35NO4
SMILES:   O1CCC(CC1(CC)C)C(O)(CC(OCCN(CC)CC)=O)C
InChI:   InChI=1/C18H35NO4/c1-6-17(4)13-15(9-11-23-17)18(5,21)14-16(20)22-12-10-19(7-2)8-3/h15,21H,6-14H2,1-5H3/t15-,17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.8246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.481 g/mol  logS: -2.18515  SlogP: 2.6078  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0751825  Sterimol/B1: 4.15489  Sterimol/B2: 4.26104  Sterimol/B3: 4.48567
  Sterimol/B4: 4.94946  Sterimol/L: 18.3385 
 
 Surface and Volume Properties
  Accessible surface: 634.017  Positive charged surface: 490.693  Negative charged surface: 143.324  Volume: 349.875
  Hydrophobic surface: 487.045  Hydrophilic surface: 146.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01875294
IBS-ZINC04027463