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IBS-ZINC02198760

 MMsINC code: MMs01799779
Type: Neutral
Formula: C12H24N2O3
SMILES:   OC(=O)C(NC(=O)NCCC(C)C)C(CC)C
InChI:   InChI=1/C12H24N2O3/c1-5-9(4)10(11(15)16)14-12(17)13-7-6-8(2)3/h8-10H,5-7H2,1-4H3,(H,15,16)(H2,13,14,17)/t9-,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.77937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.335 g/mol  logS: -2.40556  SlogP: 1.831  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0578099  Sterimol/B1: 2.47245  Sterimol/B2: 2.77458  Sterimol/B3: 3.90484
  Sterimol/B4: 7.48667  Sterimol/L: 15.4853 
 
 Surface and Volume Properties
  Accessible surface: 514.872  Positive charged surface: 358.134  Negative charged surface: 156.738  Volume: 256.125
  Hydrophobic surface: 302.369  Hydrophilic surface: 212.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs01799780
IBS-ZINC02198760