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PUBCHEM-ZINC02741776

 MMsINC code: MMs02914624
Type: Neutral
Formula: C12H21NO3
SMILES:   OC(=O)C1CCCCC1C(=O)NCCCC
InChI:   InChI=1/C12H21NO3/c1-2-3-8-13-11(14)9-6-4-5-7-10(9)12(15)16/h9-10H,2-8H2,1H3,(H,13,14)(H,15,16)/t9-,10-/m1/s1

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Potential Energy
Epot(MMFF94)=5.29724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.304 g/mol  logS: -1.89893  SlogP: 1.7937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0458971  Sterimol/B1: 2.60995  Sterimol/B2: 3.13632  Sterimol/B3: 4.16122
  Sterimol/B4: 5.74406  Sterimol/L: 14.8345 
 
 Surface and Volume Properties
  Accessible surface: 468.5  Positive charged surface: 352.421  Negative charged surface: 116.079  Volume: 232.125
  Hydrophobic surface: 336.232  Hydrophilic surface: 132.268
 
 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


MMs02914625
PUBCHEM-ZINC02741776