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FDA-ZINC01690604

 MMsINC code: MMs01725669
Type: Ionized
Formula: C9H14NO+
SMILES:   Oc1ccc(cc1)CC([NH3+])C
InChI:   InChI=1/C9H13NO/c1-7(10)6-8-2-4-9(11)5-3-8/h2-5,7,11H,6,10H2,1H3/p+1/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.2472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.217 g/mol  logS: -1.05214  SlogP: 0.56507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122639  Sterimol/B1: 3.03417  Sterimol/B2: 3.26761  Sterimol/B3: 3.52299
  Sterimol/B4: 4.04383  Sterimol/L: 11.7576 
 
 Surface and Volume Properties
  Accessible surface: 362.169  Positive charged surface: 256.131  Negative charged surface: 106.038  Volume: 166.375
  Hydrophobic surface: 237.615  Hydrophilic surface: 124.554
 
 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:


MMs01725668
FDA-ZINC01690604