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CHEMBLOCK-ZINC00128008

 MMsINC code: MMs00500602
Type: Tautomer
Formula: C18H21NO3
SMILES:   O=C1C(C(=O)C)C(N(C1=O)C1CCCCC1)c1ccccc1
InChI:   InChI=1/C18H21NO3/c1-12(20)15-16(13-8-4-2-5-9-13)19(18(22)17(15)21)14-10-6-3-7-11-14/h2,4-5,8-9,14-16H,3,6-7,10-11H2,1H3/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.2163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.37 g/mol  logS: -3.47154  SlogP: 2.7724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17511  Sterimol/B1: 2.39042  Sterimol/B2: 3.4788  Sterimol/B3: 4.16911
  Sterimol/B4: 8.62515  Sterimol/L: 13.4394 
 
 Surface and Volume Properties
  Accessible surface: 522.232  Positive charged surface: 320.518  Negative charged surface: 201.714  Volume: 297.375
  Hydrophobic surface: 426.141  Hydrophilic surface: 96.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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:


MMs00500601
CHEMBLOCK-ZINC00128008