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CHEMBLOCK-ZINC02492143

 MMsINC code: MMs00532230
Type: Ionized
Formula: C12H20NO2+
SMILES:   Oc1ccc(cc1)C(O)C[NH2+]CCCC
InChI:   InChI=1/C12H19NO2/c1-2-3-8-13-9-12(15)10-4-6-11(14)7-5-10/h4-7,12-15H,2-3,8-9H2,1H3/p+1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.1414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.297 g/mol  logS: -1.5807  SlogP: 0.8846  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0496015  Sterimol/B1: 3.26044  Sterimol/B2: 3.63828  Sterimol/B3: 3.80211
  Sterimol/B4: 3.97739  Sterimol/L: 16.676 
 
 Surface and Volume Properties
  Accessible surface: 475.626  Positive charged surface: 350.302  Negative charged surface: 125.324  Volume: 226.625
  Hydrophobic surface: 341.898  Hydrophilic surface: 133.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs00532229
CHEMBLOCK-ZINC02492143