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ENAMINE-ZINC07001717

 MMsINC code: MMs01718157
Type: Neutral
Formula: C20H32NO3+
SMILES:   O(CC(O)C[NH2+]C1CCC(CC1)C)c1ccc(cc1)CCC(=O)C
InChI:   InChI=1/C20H31NO3/c1-15-3-9-18(10-4-15)21-13-19(23)14-24-20-11-7-17(8-12-20)6-5-16(2)22/h7-8,11-12,15,18-19,21,23H,3-6,9-10,13-14H2,1-2H3/p+1/t15-,18+,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.4593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.48 g/mol  logS: -3.21729  SlogP: 2.08997  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0347221  Sterimol/B1: 2.79286  Sterimol/B2: 4.00725  Sterimol/B3: 4.13365
  Sterimol/B4: 4.31121  Sterimol/L: 22.6491 
 
 Surface and Volume Properties
  Accessible surface: 672.96  Positive charged surface: 494.44  Negative charged surface: 178.52  Volume: 357
  Hydrophobic surface: 558.081  Hydrophilic surface: 114.879
 
 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


MMs01718158
ENAMINE-ZINC07001717