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CHEMBLOCK-ZINC02110249

 MMsINC code: MMs00529509
Type: Neutral
Formula: C19H27NO4
SMILES:   O1CCC(CC1(C)C)(CCNC(=O)CCC(O)=O)c1ccccc1
InChI:   InChI=1/C19H27NO4/c1-18(2)14-19(11-13-24-18,15-6-4-3-5-7-15)10-12-20-16(21)8-9-17(22)23/h3-7H,8-14H2,1-2H3,(H,20,21)(H,22,23)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.428 g/mol  logS: -2.65249  SlogP: 2.8845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154215  Sterimol/B1: 3.2176  Sterimol/B2: 3.64349  Sterimol/B3: 4.22963
  Sterimol/B4: 9.08464  Sterimol/L: 15.4968 
 
 Surface and Volume Properties
  Accessible surface: 591.192  Positive charged surface: 394.269  Negative charged surface: 196.922  Volume: 327.875
  Hydrophobic surface: 408.272  Hydrophilic surface: 182.92
 
 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


MMs00529510
CHEMBLOCK-ZINC02110249