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NCID-ZINC01596663

 MMsINC code: MMs02250619
Type: Ionized
Formula: C11H16NO2+
SMILES:   OC1Cc2c(cccc2)C1[NH2+]CCO
InChI:   InChI=1/C11H15NO2/c13-6-5-12-11-9-4-2-1-3-8(9)7-10(11)14/h1-4,10-14H,5-7H2/p+1/t10-,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.2822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.254 g/mol  logS: -0.87978  SlogP: -0.70413  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172688  Sterimol/B1: 3.17987  Sterimol/B2: 3.25973  Sterimol/B3: 3.86026
  Sterimol/B4: 6.42458  Sterimol/L: 11.2628 
 
 Surface and Volume Properties
  Accessible surface: 411.24  Positive charged surface: 302.874  Negative charged surface: 108.366  Volume: 199
  Hydrophobic surface: 308.962  Hydrophilic surface: 102.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02250618
NCID-ZINC01596663