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PUBCHEM-ZINC06364707

 MMsINC code: MMs03688779
Type: Neutral
Formula: C9H19NO3
SMILES:   O1CC(NC(C)C)C(OC)CC1O
InChI:   InChI=1/C9H19NO3/c1-6(2)10-7-5-13-9(11)4-8(7)12-3/h6-11H,4-5H2,1-3H3/t7-,8+,9+/m1/s1

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Potential Energy
Epot(MMFF94)=25.5154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.255 g/mol  logS: -0.32598  SlogP: 0.1067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191642  Sterimol/B1: 3.39552  Sterimol/B2: 3.63714  Sterimol/B3: 3.9873
  Sterimol/B4: 6.03399  Sterimol/L: 10.2313 
 
 Surface and Volume Properties
  Accessible surface: 407.126  Positive charged surface: 330.44  Negative charged surface: 76.6861  Volume: 197.625
  Hydrophobic surface: 294.477  Hydrophilic surface: 112.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03688780
PUBCHEM-ZINC06364707