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PUBCHEM-ZINC03651527

 MMsINC code: MMs03034160
Type: Ionized
Formula: C16H22NO3+
SMILES:   O(CC(O)C[NH2+]C(C)C)c1c2c(ccc1)c(O)ccc2
InChI:   InChI=1/C16H21NO3/c1-11(2)17-9-12(18)10-20-16-8-4-5-13-14(16)6-3-7-15(13)19/h3-8,11-12,17-19H,9-10H2,1-2H3/p+1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.8187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.356 g/mol  logS: -3.14562  SlogP: 1.2569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0311235  Sterimol/B1: 2.27789  Sterimol/B2: 4.29475  Sterimol/B3: 4.50276
  Sterimol/B4: 5.87846  Sterimol/L: 17.45 
 
 Surface and Volume Properties
  Accessible surface: 546.878  Positive charged surface: 363.631  Negative charged surface: 172.011  Volume: 282.625
  Hydrophobic surface: 416.389  Hydrophilic surface: 130.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs03034159
PUBCHEM-ZINC03651527