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ACROSORGANICS-ZINC01699948

 MMsINC code: MMs00011337
Type: Ionized
Formula: C4H10NO+
SMILES:   O1CC[NH2+]CC1
InChI:   InChI=1/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.4825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 88.13 g/mol  logS: 0.37543  SlogP: -1.42  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.295537  Sterimol/B1: 2.55277  Sterimol/B2: 2.88751  Sterimol/B3: 2.94925
  Sterimol/B4: 3.84648  Sterimol/L: 7.16542 
 
 Surface and Volume Properties
  Accessible surface: 253.439  Positive charged surface: 238.523  Negative charged surface: 14.9166  Volume: 96
  Hydrophobic surface: 180.13  Hydrophilic surface: 73.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00011336
ACROSORGANICS-ZINC01699948