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NCID-ZINC04759108

 MMsINC code: MMs02401172
Type: Neutral
Formula: C15H30N2O4
SMILES:   OC(=O)C(NCCCCCNC(CCC)C(O)=O)CCC
InChI:   InChI=1/C15H30N2O4/c1-3-8-12(14(18)19)16-10-6-5-7-11-17-13(9-4-2)15(20)21/h12-13,16-17H,3-11H2,1-2H3,(H,18,19)(H,20,21)/t12-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.4946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.415 g/mol  logS: -1.80981  SlogP: 1.8425  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469878  Sterimol/B1: 2.49989  Sterimol/B2: 2.9816  Sterimol/B3: 4.8167
  Sterimol/B4: 6.55639  Sterimol/L: 19.2337 
 
 Surface and Volume Properties
  Accessible surface: 637.906  Positive charged surface: 471.055  Negative charged surface: 166.852  Volume: 317.75
  Hydrophobic surface: 399.619  Hydrophilic surface: 238.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.