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CHEMBLOCK-ZINC02601571

 MMsINC code: MMs00533207
Type: Neutral
Formula: C13H23NO3
SMILES:   OC(=O)C(NC(=O)C1CCC(CC1)C)C(C)C
InChI:   InChI=1/C13H23NO3/c1-8(2)11(13(16)17)14-12(15)10-6-4-9(3)5-7-10/h8-11H,4-7H2,1-3H3,(H,14,15)(H,16,17)/t9-,10+,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.7182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.331 g/mol  logS: -2.85944  SlogP: 2.0381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13545  Sterimol/B1: 2.3358  Sterimol/B2: 3.02628  Sterimol/B3: 4.0608
  Sterimol/B4: 6.20496  Sterimol/L: 12.3442 
 
 Surface and Volume Properties
  Accessible surface: 456.218  Positive charged surface: 328.787  Negative charged surface: 127.431  Volume: 245.75
  Hydrophobic surface: 297.096  Hydrophilic surface: 159.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00533208
CHEMBLOCK-ZINC02601571