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ENAMINE-ZINC03486161

 MMsINC code: MMs01468520
Type: Neutral
Formula: C17H23NO4
SMILES:   O(C(C)C)c1ccc(cc1)C(OCC(=O)NC1CCCC1)=O
InChI:   InChI=1/C17H23NO4/c1-12(2)22-15-9-7-13(8-10-15)17(20)21-11-16(19)18-14-5-3-4-6-14/h7-10,12,14H,3-6,11H2,1-2H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.4966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.374 g/mol  logS: -3.5999  SlogP: 2.6894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0277324  Sterimol/B1: 2.27807  Sterimol/B2: 3.82488  Sterimol/B3: 4.23619
  Sterimol/B4: 4.75063  Sterimol/L: 20.1054 
 
 Surface and Volume Properties
  Accessible surface: 608.373  Positive charged surface: 415.177  Negative charged surface: 193.196  Volume: 303.5
  Hydrophobic surface: 479.738  Hydrophilic surface: 128.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.