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ENAMINE-ZINC06938295

 MMsINC code: MMs01714130
Type: Neutral
Formula: C18H32NO3+
SMILES:   O(CC(O)C[NH2+]C(COC)C)c1ccc(cc1C)C(C)(C)C
InChI:   InChI=1/C18H31NO3/c1-13-9-15(18(3,4)5)7-8-17(13)22-12-16(20)10-19-14(2)11-21-6/h7-9,14,16,19-20H,10-12H2,1-6H3/p+1/t14-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.7103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.458 g/mol  logS: -3.62517  SlogP: 1.63052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295211  Sterimol/B1: 2.22269  Sterimol/B2: 3.3111  Sterimol/B3: 3.99437
  Sterimol/B4: 7.08695  Sterimol/L: 19.5137 
 
 Surface and Volume Properties
  Accessible surface: 642.465  Positive charged surface: 506.16  Negative charged surface: 136.305  Volume: 344.875
  Hydrophobic surface: 531.892  Hydrophilic surface: 110.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules


MMs01714131
ENAMINE-ZINC06938295