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IFLAB-ZINC04279130

 MMsINC code: MMs02035302
Type: Ionized
Formula: C17H30NO3+
SMILES:   O(CCOCC(O)C[NH2+]C(CC)C)c1ccc(cc1)CC
InChI:   InChI=1/C17H29NO3/c1-4-14(3)18-12-16(19)13-20-10-11-21-17-8-6-15(5-2)7-9-17/h6-9,14,16,18-19H,4-5,10-13H2,1-3H3/p+1/t14-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.1055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.431 g/mol  logS: -2.96324  SlogP: 1.36717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443041  Sterimol/B1: 3.05046  Sterimol/B2: 3.65978  Sterimol/B3: 4.18088
  Sterimol/B4: 6.21234  Sterimol/L: 20.2487 
 
 Surface and Volume Properties
  Accessible surface: 644.665  Positive charged surface: 491.639  Negative charged surface: 153.026  Volume: 325.375
  Hydrophobic surface: 533.627  Hydrophilic surface: 111.038
 
 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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Parent related molecule:


MMs02035301
IFLAB-ZINC04279130