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NCID-ZINC01677442

 MMsINC code: MMs02312432
Type: Neutral
Formula: C10H17NO3
SMILES:   OC(=O)CC1CC(NC(=O)C)C1(C)C
InChI:   InChI=1/C10H17NO3/c1-6(12)11-8-4-7(5-9(13)14)10(8,2)3/h7-8H,4-5H2,1-3H3,(H,11,12)(H,13,14)/t7-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=26.7797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.25 g/mol  logS: -0.68048  SlogP: 1.0119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172491  Sterimol/B1: 3.18665  Sterimol/B2: 3.2997  Sterimol/B3: 3.74734
  Sterimol/B4: 5.56507  Sterimol/L: 12.8009 
 
 Surface and Volume Properties
  Accessible surface: 410.64  Positive charged surface: 222.722  Negative charged surface: 134.48  Volume: 198.125
  Hydrophobic surface: 241.487  Hydrophilic surface: 169.153
 
 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


MMs02312433
NCID-ZINC01677442