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PUBCHEM-ZINC06579900

 MMsINC code: MMs03806776
Type: Ionized
Formula: C13H20NO4+
SMILES:   OC1C([NH+](CC1O)Cc1ccccc1)C(O)CO
InChI:   InChI=1/C13H19NO4/c15-8-11(17)12-13(18)10(16)7-14(12)6-9-4-2-1-3-5-9/h1-5,10-13,15-18H,6-8H2/p+1/t10-,11-,12+,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.2253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.306 g/mol  logS: -0.57062  SlogP: -2.2049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147862  Sterimol/B1: 2.85684  Sterimol/B2: 3.95799  Sterimol/B3: 5.35695
  Sterimol/B4: 5.44861  Sterimol/L: 12.199 
 
 Surface and Volume Properties
  Accessible surface: 469.096  Positive charged surface: 330.421  Negative charged surface: 138.676  Volume: 246.375
  Hydrophobic surface: 302.079  Hydrophilic surface: 167.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03806775
PUBCHEM-ZINC06579900