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ACROSORGANICS-ZINC02568275

 MMsINC code: MMs00014572
Type: Ionized
Formula: C10H16NO+
SMILES:   OC(CC[NH2+]C)c1ccccc1
InChI:   InChI=1/C10H15NO/c1-11-8-7-10(12)9-5-3-2-4-6-9/h2-6,10-12H,7-8H2,1H3/p+1/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.3299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.244 g/mol  logS: -1.10022  SlogP: 0.3988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0912976  Sterimol/B1: 2.54207  Sterimol/B2: 3.76086  Sterimol/B3: 3.77041
  Sterimol/B4: 4.14192  Sterimol/L: 13.4862 
 
 Surface and Volume Properties
  Accessible surface: 403.305  Positive charged surface: 305.612  Negative charged surface: 97.6938  Volume: 186.125
  Hydrophobic surface: 303.785  Hydrophilic surface: 99.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00014571
ACROSORGANICS-ZINC02568275