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NCID-ZINC01618467

 MMsINC code: MMs02267285
Type: Ionized
Formula: C13H16NO3-
SMILES:   O1C2Oc3c(cc(cc3)C)C1(C)C([O-])C(N)C2
InChI:   InChI=1/C13H16NO3/c1-7-3-4-10-8(5-7)13(2)12(15)9(14)6-11(16-10)17-13/h3-5,9,11-12H,6,14H2,1-2H3/q-1/t9-,11-,12+,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.1045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.275 g/mol  logS: -2.29311  SlogP: 1.78692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.248254  Sterimol/B1: 3.51266  Sterimol/B2: 4.14706  Sterimol/B3: 4.17528
  Sterimol/B4: 4.83173  Sterimol/L: 11.4813 
 
 Surface and Volume Properties
  Accessible surface: 418.949  Positive charged surface: 272.137  Negative charged surface: 146.812  Volume: 225.625
  Hydrophobic surface: 314.285  Hydrophilic surface: 104.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 1  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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Parent related molecule:


MMs02267284
NCID-ZINC01618467