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PUBCHEM-ZINC02522605

 MMsINC code: MMs02893338
Type: Ionized
Formula: C12H17NO3
SMILES:   O(C)c1ccc(cc1)CC1[NH2+]CC(O)C1[O-]
InChI:   InChI=1/C12H16NO3/c1-16-9-4-2-8(3-5-9)6-10-12(15)11(14)7-13-10/h2-5,10-14H,6-7H2,1H3/q-1/p+1/t10-,11+,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.272 g/mol  logS: -1.02812  SlogP: -0.65673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110357  Sterimol/B1: 2.96049  Sterimol/B2: 3.24053  Sterimol/B3: 4.43671
  Sterimol/B4: 4.84009  Sterimol/L: 14.264 
 
 Surface and Volume Properties
  Accessible surface: 444.646  Positive charged surface: 322.965  Negative charged surface: 121.681  Volume: 221.625
  Hydrophobic surface: 329.139  Hydrophilic surface: 115.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 1  Basic groups: 1
  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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Parent related molecule:


MMs02893337
PUBCHEM-ZINC02522605