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PUBCHEM-ZINC02851458

 MMsINC code: MMs02938573
Type: Ionized
Formula: C15H26NO3+
SMILES:   O(CC(O)C[NH2+]C(CO)(C)C)c1cccc(C)c1C
InChI:   InChI=1/C15H25NO3/c1-11-6-5-7-14(12(11)2)19-9-13(18)8-16-15(3,4)10-17/h5-7,13,16-18H,8-10H2,1-4H3/p+1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.5819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.377 g/mol  logS: -2.06154  SlogP: 0.37744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399455  Sterimol/B1: 3.18741  Sterimol/B2: 3.58015  Sterimol/B3: 3.60595
  Sterimol/B4: 5.68022  Sterimol/L: 17.5141 
 
 Surface and Volume Properties
  Accessible surface: 552.772  Positive charged surface: 400.545  Negative charged surface: 152.226  Volume: 288.375
  Hydrophobic surface: 430.924  Hydrophilic surface: 121.848
 
 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:


MMs02938572
PUBCHEM-ZINC02851458