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PUBCHEM-ZINC02694553

 MMsINC code: MMs02911001
Type: Ionized
Formula: C17H30NO3+
SMILES:   O(CC(O)C[NH2+]C(CO)(C)C)c1ccccc1C(CC)C
InChI:   InChI=1/C17H29NO3/c1-5-13(2)15-8-6-7-9-16(15)21-11-14(20)10-18-17(3,4)12-19/h6-9,13-14,18-20H,5,10-12H2,1-4H3/p+1/t13-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.2377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.431 g/mol  logS: -3.13328  SlogP: 1.2741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0640415  Sterimol/B1: 1.969  Sterimol/B2: 2.61685  Sterimol/B3: 4.93129
  Sterimol/B4: 9.03824  Sterimol/L: 16.028 
 
 Surface and Volume Properties
  Accessible surface: 603.303  Positive charged surface: 447.082  Negative charged surface: 156.22  Volume: 324.125
  Hydrophobic surface: 445.547  Hydrophilic surface: 157.756
 
 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:


MMs02911000
PUBCHEM-ZINC02694553