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ENAMINE-ZINC06881772

 MMsINC code: MMs01710215
Type: Neutral
Formula: C18H30NO3+
SMILES:   O(C)c1ccc(cc1)COCC(O)C[NH2+]C1CCC(CC1)C
InChI:   InChI=1/C18H29NO3/c1-14-3-7-16(8-4-14)19-11-17(20)13-22-12-15-5-9-18(21-2)10-6-15/h5-6,9-10,14,16-17,19-20H,3-4,7-8,11-13H2,1-2H3/p+1/t14-,16+,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.5789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.442 g/mol  logS: -3.07783  SlogP: 1.9812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035677  Sterimol/B1: 2.34852  Sterimol/B2: 3.06747  Sterimol/B3: 4.5192
  Sterimol/B4: 5.29289  Sterimol/L: 20.2293 
 
 Surface and Volume Properties
  Accessible surface: 634  Positive charged surface: 502.097  Negative charged surface: 131.902  Volume: 331.375
  Hydrophobic surface: 548.11  Hydrophilic surface: 85.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01710216
ENAMINE-ZINC06881772