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VITASM-ZINC04679854

 MMsINC code: MMs03955924
Type: Neutral
Formula: C13H23NO3
SMILES:   OC(=O)CCCC(=O)NC1CCCC(C)C1C
InChI:   InChI=1/C13H23NO3/c1-9-5-3-6-11(10(9)2)14-12(15)7-4-8-13(16)17/h9-11H,3-8H2,1-2H3,(H,14,15)(H,16,17)/t9-,10-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.4991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.331 g/mol  logS: -1.91269  SlogP: 2.1822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0751968  Sterimol/B1: 1.969  Sterimol/B2: 4.00016  Sterimol/B3: 4.71098
  Sterimol/B4: 4.88893  Sterimol/L: 15.8467 
 
 Surface and Volume Properties
  Accessible surface: 489.216  Positive charged surface: 349.502  Negative charged surface: 139.714  Volume: 251
  Hydrophobic surface: 318.668  Hydrophilic surface: 170.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03955925
VITASM-ZINC04679854