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ASINEX-ZINC02292242

 MMsINC code: MMs00267888
Type: Neutral
Formula: C17H25NO4
SMILES:   O(CCCCC)c1ccc(cc1)C(=O)NC(C(C)C)C(O)=O
InChI:   InChI=1/C17H25NO4/c1-4-5-6-11-22-14-9-7-13(8-10-14)16(19)18-15(12(2)3)17(20)21/h7-10,12,15H,4-6,11H2,1-3H3,(H,18,19)(H,20,21)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.5347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.39 g/mol  logS: -3.8674  SlogP: 3.0946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354043  Sterimol/B1: 2.66145  Sterimol/B2: 3.61741  Sterimol/B3: 4.14071
  Sterimol/B4: 6.71536  Sterimol/L: 19.4261 
 
 Surface and Volume Properties
  Accessible surface: 609.663  Positive charged surface: 405.096  Negative charged surface: 204.566  Volume: 312.125
  Hydrophobic surface: 433.199  Hydrophilic surface: 176.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00267889
ASINEX-ZINC02292242