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ENAMINE-ZINC06552537

 MMsINC code: MMs01672355
Type: Ionized
Formula: C17H28NO4+
SMILES:   O(CC(O)C[NH2+]C(CC)CO)c1ccc(cc1OC)\C=C\C
InChI:   InChI=1/C17H27NO4/c1-4-6-13-7-8-16(17(9-13)21-3)22-12-15(20)10-18-14(5-2)11-19/h4,6-9,14-15,18-20H,5,10-12H2,1-3H3/p+1/b6-4+/t14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.7629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.414 g/mol  logS: -2.77918  SlogP: 0.8023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532748  Sterimol/B1: 2.04514  Sterimol/B2: 3.99136  Sterimol/B3: 6.16008
  Sterimol/B4: 6.1953  Sterimol/L: 19.4822 
 
 Surface and Volume Properties
  Accessible surface: 637.297  Positive charged surface: 496.18  Negative charged surface: 141.117  Volume: 326.875
  Hydrophobic surface: 518.46  Hydrophilic surface: 118.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs01672354
ENAMINE-ZINC06552537