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NCID-ZINC01578780

 MMsINC code: MMs02236731
Type: Neutral
Formula: C10H19NO3
SMILES:   O(C(=O)CC(=O)C)CCN(CC)CC
InChI:   InChI=1/C10H19NO3/c1-4-11(5-2)6-7-14-10(13)8-9(3)12/h4-8H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.4749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.266 g/mol  logS: -0.77165  SlogP: 0.8505  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.076129  Sterimol/B1: 2.38866  Sterimol/B2: 2.55888  Sterimol/B3: 4.29127
  Sterimol/B4: 5.65168  Sterimol/L: 13.9386 
 
 Surface and Volume Properties
  Accessible surface: 457.571  Positive charged surface: 334.895  Negative charged surface: 122.676  Volume: 211.375
  Hydrophobic surface: 343.157  Hydrophilic surface: 114.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02236732
NCID-ZINC01578780