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ASINEX-ZINC00864319

 MMsINC code: MMs00198725
Type: Neutral
Formula: C12H21NO3
SMILES:   OC(=O)C1CCCCC1C(=O)NCC(C)C
InChI:   InChI=1/C12H21NO3/c1-8(2)7-13-11(14)9-5-3-4-6-10(9)12(15)16/h8-10H,3-7H2,1-2H3,(H,13,14)(H,15,16)/t9-,10+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.8182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.304 g/mol  logS: -1.58548  SlogP: 1.6496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113727  Sterimol/B1: 3.35301  Sterimol/B2: 3.35407  Sterimol/B3: 3.63356
  Sterimol/B4: 6.18459  Sterimol/L: 12.6477 
 
 Surface and Volume Properties
  Accessible surface: 449.079  Positive charged surface: 328.086  Negative charged surface: 120.993  Volume: 230
  Hydrophobic surface: 308.187  Hydrophilic surface: 140.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00198726
ASINEX-ZINC00864319