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PUBCHEM-ZINC06762881

 MMsINC code: MMs03856303
Type: Neutral
Formula: C17H29NO4
SMILES:   O1C(=CC(CC1OCCCCO)C(C)C)C(=O)NCC1CC1
InChI:   InChI=1/C17H29NO4/c1-12(2)14-9-15(17(20)18-11-13-5-6-13)22-16(10-14)21-8-4-3-7-19/h9,12-14,16,19H,3-8,10-11H2,1-2H3,(H,18,20)/t14-,16-/m0/s1

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Potential Energy
Epot(MMFF94)=41.0589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.422 g/mol  logS: -2.98661  SlogP: 2.2042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115488  Sterimol/B1: 2.08543  Sterimol/B2: 3.30969  Sterimol/B3: 5.70229
  Sterimol/B4: 10.4122  Sterimol/L: 15.3338 
 
 Surface and Volume Properties
  Accessible surface: 638.575  Positive charged surface: 478.941  Negative charged surface: 159.634  Volume: 325.125
  Hydrophobic surface: 437.11  Hydrophilic surface: 201.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.