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NCID-ZINC05438561

 MMsINC code: MMs02462506
Type: Ionized
Formula: C11H20NO3+
SMILES:   OC1CC[NH+]2C(CCCC2)C1C(OC)=O
InChI:   InChI=1/C11H19NO3/c1-15-11(14)10-8-4-2-3-6-12(8)7-5-9(10)13/h8-10,13H,2-7H2,1H3/p+1/t8-,9+,10+/m1/s1

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Potential Energy
Epot(MMFF94)=2.50781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.285 g/mol  logS: -0.53091  SlogP: -1.0224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.258427  Sterimol/B1: 2.36892  Sterimol/B2: 2.68474  Sterimol/B3: 4.17902
  Sterimol/B4: 6.76931  Sterimol/L: 11.4374 
 
 Surface and Volume Properties
  Accessible surface: 419.239  Positive charged surface: 359.04  Negative charged surface: 60.199  Volume: 213
  Hydrophobic surface: 341.647  Hydrophilic surface: 77.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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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Parent related molecule:


MMs02462505
NCID-ZINC05438561