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PUBCHEM-ZINC03893458

 MMsINC code: MMs03083562
Type: Ionized
Formula: C15H26NO3+
SMILES:   O(CC(O)C[NH2+]C(CC)CO)c1ccc(cc1C)C
InChI:   InChI=1/C15H25NO3/c1-4-13(9-17)16-8-14(18)10-19-15-6-5-11(2)7-12(15)3/h5-7,13-14,16-18H,4,8-10H2,1-3H3/p+1/t13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.9335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.377 g/mol  logS: -1.9361  SlogP: 0.37744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630946  Sterimol/B1: 2.21576  Sterimol/B2: 3.74702  Sterimol/B3: 4.89938
  Sterimol/B4: 6.20665  Sterimol/L: 17.2624 
 
 Surface and Volume Properties
  Accessible surface: 564.624  Positive charged surface: 422.118  Negative charged surface: 142.506  Volume: 288.5
  Hydrophobic surface: 461.768  Hydrophilic surface: 102.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs03083561
PUBCHEM-ZINC03893458