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PUBCHEM-ZINC02040368

 MMsINC code: MMs02862709
Type: Neutral
Formula: C11H17NO3
SMILES:   Oc1cc(ccc1O)C(O)CNCCC
InChI:   InChI=1/C11H17NO3/c1-2-5-12-7-11(15)8-3-4-9(13)10(14)6-8/h3-4,6,11-15H,2,5,7H2,1H3/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.1176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.261 g/mol  logS: -0.72792  SlogP: 1.2263  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.074398  Sterimol/B1: 2.35635  Sterimol/B2: 3.75087  Sterimol/B3: 4.06314
  Sterimol/B4: 4.40637  Sterimol/L: 15.291 
 
 Surface and Volume Properties
  Accessible surface: 455.721  Positive charged surface: 318.566  Negative charged surface: 137.155  Volume: 212.625
  Hydrophobic surface: 278.488  Hydrophilic surface: 177.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02862710
PUBCHEM-ZINC02040368