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PUBCHEM-ZINC02572410

 MMsINC code: MMs02903134
Type: Neutral
Formula: C13H25NO4
SMILES:   O(C(C)(C)C)C(=O)NC(CC(C)C)CCC(O)=O
InChI:   InChI=1/C13H25NO4/c1-9(2)8-10(6-7-11(15)16)14-12(17)18-13(3,4)5/h9-10H,6-8H2,1-5H3,(H,14,17)(H,15,16)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=26.943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.346 g/mol  logS: -2.46051  SlogP: 2.7906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133284  Sterimol/B1: 2.1193  Sterimol/B2: 2.82121  Sterimol/B3: 4.10084
  Sterimol/B4: 8.95948  Sterimol/L: 13.3748 
 
 Surface and Volume Properties
  Accessible surface: 518.826  Positive charged surface: 361.596  Negative charged surface: 157.23  Volume: 267.125
  Hydrophobic surface: 302.102  Hydrophilic surface: 216.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02903135
PUBCHEM-ZINC02572410