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MAYBRIDGE-ZINC00130379

 MMsINC code: MMs02137155
Type: Neutral
Formula: C17H23NO4
SMILES:   OC(CNC(=O)CC1(CCCC1)CC(O)=O)c1ccccc1
InChI:   InChI=1/C17H23NO4/c19-14(13-6-2-1-3-7-13)12-18-15(20)10-17(11-16(21)22)8-4-5-9-17/h1-3,6-7,14,19H,4-5,8-12H2,(H,18,20)(H,21,22)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.7016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.374 g/mol  logS: -3.24876  SlogP: 2.3569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0693778  Sterimol/B1: 2.68441  Sterimol/B2: 4.35191  Sterimol/B3: 4.52803
  Sterimol/B4: 6.02658  Sterimol/L: 16.2959 
 
 Surface and Volume Properties
  Accessible surface: 561.698  Positive charged surface: 368.678  Negative charged surface: 193.02  Volume: 297.25
  Hydrophobic surface: 411.815  Hydrophilic surface: 149.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02137156
MAYBRIDGE-ZINC00130379