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PUBCHEM-ZINC06046654

 MMsINC code: MMs03512939
Type: Neutral
Formula: C10H17NO3
SMILES:   OC(=O)C1CCCCC1C(=O)NCC
InChI:   InChI=1/C10H17NO3/c1-2-11-9(12)7-5-3-4-6-8(7)10(13)14/h7-8H,2-6H2,1H3,(H,11,12)(H,13,14)/t7-,8+/m1/s1

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Potential Energy
Epot(MMFF94)=13.8008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.25 g/mol  logS: -1.18194  SlogP: 1.0135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165974  Sterimol/B1: 3.14171  Sterimol/B2: 3.56958  Sterimol/B3: 4.72379
  Sterimol/B4: 4.90067  Sterimol/L: 11.2536 
 
 Surface and Volume Properties
  Accessible surface: 401.498  Positive charged surface: 295.975  Negative charged surface: 105.523  Volume: 196.5
  Hydrophobic surface: 275.976  Hydrophilic surface: 125.522
 
 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


MMs03512940
PUBCHEM-ZINC06046654