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ENAMINE-ZINC03446571

 MMsINC code: MMs01447824
Type: Neutral
Formula: C19H27NO3
SMILES:   O(C(=O)C(CC)c1ccccc1)CC(=O)NC1CCCCC1C
InChI:   InChI=1/C19H27NO3/c1-3-16(15-10-5-4-6-11-15)19(22)23-13-18(21)20-17-12-8-7-9-14(17)2/h4-6,10-11,14,16-17H,3,7-9,12-13H2,1-2H3,(H,20,21)/t14-,16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.5023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.429 g/mol  logS: -4.39055  SlogP: 3.4183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0681487  Sterimol/B1: 2.45867  Sterimol/B2: 2.56601  Sterimol/B3: 5.66178
  Sterimol/B4: 6.13945  Sterimol/L: 18.606 
 
 Surface and Volume Properties
  Accessible surface: 608.818  Positive charged surface: 423.102  Negative charged surface: 185.716  Volume: 330.5
  Hydrophobic surface: 513.442  Hydrophilic surface: 95.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.