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ENAMINE-ZINC07002239

 MMsINC code: MMs01718275
Type: Neutral
Formula: C20H34NO3+
SMILES:   O(CC(O)C[NH2+]C1CCC(O)CC1)c1ccc(cc1C)C(C)(C)C
InChI:   InChI=1/C20H33NO3/c1-14-11-15(20(2,3)4)5-10-19(14)24-13-18(23)12-21-16-6-8-17(22)9-7-16/h5,10-11,16-18,21-23H,6-9,12-13H2,1-4H3/p+1/t16-,17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.496 g/mol  logS: -3.9087  SlogP: 1.89912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367946  Sterimol/B1: 2.04163  Sterimol/B2: 2.95873  Sterimol/B3: 4.45033
  Sterimol/B4: 7.18692  Sterimol/L: 20.3815 
 
 Surface and Volume Properties
  Accessible surface: 660.032  Positive charged surface: 504.402  Negative charged surface: 155.631  Volume: 366.25
  Hydrophobic surface: 518.284  Hydrophilic surface: 141.748
 
 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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Ions/Tautomers related molecules


MMs01718276
ENAMINE-ZINC07002239