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IBS-ZINC00266092

 MMsINC code: MMs01734096
Type: Neutral
Formula: C13H19NO3
SMILES:   O(CC(C)C)c1ccc(cc1)C(N)CC(O)=O
InChI:   InChI=1/C13H19NO3/c1-9(2)8-17-11-5-3-10(4-6-11)12(14)7-13(15)16/h3-6,9,12H,7-8,14H2,1-2H3,(H,15,16)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.7678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.299 g/mol  logS: -1.70869  SlogP: 2.2914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554148  Sterimol/B1: 3.22135  Sterimol/B2: 3.34286  Sterimol/B3: 3.70474
  Sterimol/B4: 4.55061  Sterimol/L: 16.3702 
 
 Surface and Volume Properties
  Accessible surface: 491.227  Positive charged surface: 331.821  Negative charged surface: 159.406  Volume: 240.75
  Hydrophobic surface: 305.033  Hydrophilic surface: 186.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.