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PUBCHEM-ZINC00009712

 MMsINC code: MMs02626415
Type: Ionized
Formula: C10H12NO+
SMILES:   Oc1ccc(cc1)C(C#C)C[NH3+]
InChI:   InChI=1/C10H11NO/c1-2-8(7-11)9-3-5-10(12)6-4-9/h1,3-6,8,12H,7,11H2/p+1/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.4357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.212 g/mol  logS: -1.51814  SlogP: 0.350908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.233956  Sterimol/B1: 2.48959  Sterimol/B2: 3.15787  Sterimol/B3: 3.90808
  Sterimol/B4: 6.71281  Sterimol/L: 10.7255 
 
 Surface and Volume Properties
  Accessible surface: 382.871  Positive charged surface: 239.424  Negative charged surface: 143.447  Volume: 176.125
  Hydrophobic surface: 255.988  Hydrophilic surface: 126.883
 
 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:


MMs02626414
PUBCHEM-ZINC00009712