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PUBCHEM-ZINC05566889

 MMsINC code: MMs03308810
Type: Neutral
Formula: C9H17NO3
SMILES:   OC1C(O)C2N(CC1O)CCCC2
InChI:   InChI=1/C9H17NO3/c11-7-5-10-4-2-1-3-6(10)8(12)9(7)13/h6-9,11-13H,1-5H2/t6-,7+,8+,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.5987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.239 g/mol  logS: 0.2162  SlogP: -1.0628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187656  Sterimol/B1: 3.10086  Sterimol/B2: 3.48058  Sterimol/B3: 3.57847
  Sterimol/B4: 4.43176  Sterimol/L: 10.4309 
 
 Surface and Volume Properties
  Accessible surface: 367.481  Positive charged surface: 304.391  Negative charged surface: 63.0908  Volume: 180.5
  Hydrophobic surface: 242.874  Hydrophilic surface: 124.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03308811
PUBCHEM-ZINC05566889