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ENAMINE-ZINC07007485

 MMsINC code: MMs01720037
Type: Neutral
Formula: C19H29NO4
SMILES:   O(CC(O)CNC1CCC(CC1)C)c1ccc(cc1OC)C(=O)C
InChI:   InChI=1/C19H29NO4/c1-13-4-7-16(8-5-13)20-11-17(22)12-24-18-9-6-15(14(2)21)10-19(18)23-3/h6,9-10,13,16-17,20,22H,4-5,7-8,11-12H2,1-3H3/t13-,16+,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.3088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.444 g/mol  logS: -3.34867  SlogP: 2.8058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351221  Sterimol/B1: 2.4733  Sterimol/B2: 4.87774  Sterimol/B3: 5.17107
  Sterimol/B4: 5.51221  Sterimol/L: 19.2146 
 
 Surface and Volume Properties
  Accessible surface: 644.956  Positive charged surface: 473.425  Negative charged surface: 171.532  Volume: 343
  Hydrophobic surface: 515.341  Hydrophilic surface: 129.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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


MMs01720038
ENAMINE-ZINC07007485