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CHEMBLOCK-ZINC04751911

 MMsINC code: MMs00577017
Type: Ionized
Formula: C10H14NO2+
SMILES:   O1c2c(OCC1CC[NH3+])cccc2
InChI:   InChI=1/C10H13NO2/c11-6-5-8-7-12-9-3-1-2-4-10(9)13-8/h1-4,8H,5-7,11H2/p+1/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.6665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.227 g/mol  logS: -1.50322  SlogP: 0.4584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.042402  Sterimol/B1: 2.83582  Sterimol/B2: 2.99761  Sterimol/B3: 3.68131
  Sterimol/B4: 4.62707  Sterimol/L: 12.8667 
 
 Surface and Volume Properties
  Accessible surface: 398.524  Positive charged surface: 302.379  Negative charged surface: 96.1454  Volume: 181.5
  Hydrophobic surface: 301.941  Hydrophilic surface: 96.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00577016
CHEMBLOCK-ZINC04751911