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IFLAB-ZINC04279120

 MMsINC code: MMs02035282
Type: Ionized
Formula: C17H30NO3+
SMILES:   O(CCOCC(O)C[NH2+]C(C)(C)C)c1ccc(cc1)CC
InChI:   InChI=1/C17H29NO3/c1-5-14-6-8-16(9-7-14)21-11-10-20-13-15(19)12-18-17(2,3)4/h6-9,15,18-19H,5,10-13H2,1-4H3/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.1135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.431 g/mol  logS: -3.08868  SlogP: 1.36717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336631  Sterimol/B1: 3.15213  Sterimol/B2: 3.31644  Sterimol/B3: 3.83914
  Sterimol/B4: 6.01732  Sterimol/L: 20.3962 
 
 Surface and Volume Properties
  Accessible surface: 632.473  Positive charged surface: 479.27  Negative charged surface: 153.203  Volume: 324.25
  Hydrophobic surface: 512.807  Hydrophilic surface: 119.666
 
 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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Parent related molecule:


MMs02035281
IFLAB-ZINC04279120