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PUBCHEM-ZINC02522605

 MMsINC code: MMs02893337
Type: Neutral
Formula: C12H17NO3
SMILES:   O(C)c1ccc(cc1)CC1NCC(O)C1O
InChI:   InChI=1/C12H17NO3/c1-16-9-4-2-8(3-5-9)6-10-12(15)11(14)7-13-10/h2-5,10-15H,6-7H2,1H3/t10-,11+,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.9789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.272 g/mol  logS: -0.98099  SlogP: -0.06873  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0975463  Sterimol/B1: 2.56678  Sterimol/B2: 3.67422  Sterimol/B3: 3.758
  Sterimol/B4: 4.11906  Sterimol/L: 14.5686 
 
 Surface and Volume Properties
  Accessible surface: 451.029  Positive charged surface: 342.207  Negative charged surface: 108.821  Volume: 220.75
  Hydrophobic surface: 336.649  Hydrophilic surface: 114.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02893338
PUBCHEM-ZINC02522605