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ENAMINE-ZINC06626714

 MMsINC code: MMs01687608
Type: Ionized
Formula: C20H32NO4+
SMILES:   O(C)c1cc(ccc1OC)COCC(O)C[NH2+]CCC=1CCCCC=1
InChI:   InChI=1/C20H31NO4/c1-23-19-9-8-17(12-20(19)24-2)14-25-15-18(22)13-21-11-10-16-6-4-3-5-7-16/h6,8-9,12,18,21-22H,3-5,7,10-11,13-15H2,1-2H3/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.1401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.479 g/mol  logS: -3.1092  SlogP: 2.3016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454952  Sterimol/B1: 2.44507  Sterimol/B2: 3.84049  Sterimol/B3: 5.83533
  Sterimol/B4: 6.19659  Sterimol/L: 22.6968 
 
 Surface and Volume Properties
  Accessible surface: 714.844  Positive charged surface: 596.607  Negative charged surface: 118.237  Volume: 373
  Hydrophobic surface: 620.307  Hydrophilic surface: 94.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs01687607
ENAMINE-ZINC06626714