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PUBCHEM-ZINC02555125

 MMsINC code: MMs02900333
Type: Ionized
Formula: C16H28NO5-
SMILES:   O(C(C)(C)C)C(=O)NC(CC1CCCCC1)C(O)CC(=O)[O-]
InChI:   InChI=1/C16H29NO5/c1-16(2,3)22-15(21)17-12(13(18)10-14(19)20)9-11-7-5-4-6-8-11/h11-13,18H,4-10H2,1-3H3,(H,17,21)(H,19,20)/p-1/t12-,13-/m1/s1

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Potential Energy
Epot(MMFF94)=-4.91446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.402 g/mol  logS: -3.76027  SlogP: 1.351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172749  Sterimol/B1: 2.44959  Sterimol/B2: 3.77871  Sterimol/B3: 3.92484
  Sterimol/B4: 10.7132  Sterimol/L: 12.7551 
 
 Surface and Volume Properties
  Accessible surface: 576.247  Positive charged surface: 402.962  Negative charged surface: 173.285  Volume: 315.125
  Hydrophobic surface: 390.231  Hydrophilic surface: 186.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02900332
PUBCHEM-ZINC02555125