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PUBCHEM-ZINC06412512

 MMsINC code: MMs03715678
Type: Neutral
Formula: C10H21NO5
SMILES:   O1C(CNC(CC)CO)C(O)C(O)C1OC
InChI:   InChI=1/C10H21NO5/c1-3-6(5-12)11-4-7-8(13)9(14)10(15-2)16-7/h6-14H,3-5H2,1-2H3/t6-,7-,8-,9+,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.4274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.28 g/mol  logS: 0.40631  SlogP: -1.56  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0918614  Sterimol/B1: 2.51366  Sterimol/B2: 3.96424  Sterimol/B3: 4.21842
  Sterimol/B4: 5.79509  Sterimol/L: 12.608 
 
 Surface and Volume Properties
  Accessible surface: 480.952  Positive charged surface: 387.465  Negative charged surface: 93.4867  Volume: 228.625
  Hydrophobic surface: 288.388  Hydrophilic surface: 192.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03715679
PUBCHEM-ZINC06412512