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CHEMBRIDGE-ZINC02601590

 MMsINC code: MMs00712646
Type: Neutral
Formula: C16H29NO3
SMILES:   OC(=O)C(NC(=O)C1CCC(CC1)CCCC)C(C)C
InChI:   InChI=1/C16H29NO3/c1-4-5-6-12-7-9-13(10-8-12)15(18)17-14(11(2)3)16(19)20/h11-14H,4-10H2,1-3H3,(H,17,18)(H,19,20)/t12-,13+,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.8104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.412 g/mol  logS: -4.4051  SlogP: 3.2084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108561  Sterimol/B1: 3.29568  Sterimol/B2: 3.34725  Sterimol/B3: 4.17226
  Sterimol/B4: 6.90145  Sterimol/L: 15.7878 
 
 Surface and Volume Properties
  Accessible surface: 545.244  Positive charged surface: 409.486  Negative charged surface: 135.759  Volume: 298.25
  Hydrophobic surface: 395.039  Hydrophilic surface: 150.205
 
 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


MMs00712647
CHEMBRIDGE-ZINC02601590