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ACDBLOCKS-ZINC02534107

 MMsINC code: MMs00000683
Type: Ionized
Formula: C15H18NO+
SMILES:   Oc1cc2c(cc1C1[NH2+]CCCC1)cccc2
InChI:   InChI=1/C15H17NO/c17-15-10-12-6-2-1-5-11(12)9-13(15)14-7-3-4-8-16-14/h1-2,5-6,9-10,14,16-17H,3-4,7-8H2/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.315 g/mol  logS: -3.37107  SlogP: 2.4293  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352704  Sterimol/B1: 2.74099  Sterimol/B2: 2.86722  Sterimol/B3: 3.16209
  Sterimol/B4: 6.1773  Sterimol/L: 14.4465 
 
 Surface and Volume Properties
  Accessible surface: 450.871  Positive charged surface: 313.989  Negative charged surface: 126.218  Volume: 239.375
  Hydrophobic surface: 389.367  Hydrophilic surface: 61.504
 
 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:


MMs00000682
ACDBLOCKS-ZINC02534107