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IFLAB-ZINC02701406

 MMsINC code: MMs01996200
Type: Neutral
Formula: C15H23NO4
SMILES:   O(CC(O)CNC(CC)CO)c1ccccc1C(=O)C
InChI:   InChI=1/C15H23NO4/c1-3-12(9-17)16-8-13(19)10-20-15-7-5-4-6-14(15)11(2)18/h4-7,12-13,16-17,19H,3,8-10H2,1-2H3/t12-,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.7427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.352 g/mol  logS: -1.63837  SlogP: 0.9894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375697  Sterimol/B1: 2.41661  Sterimol/B2: 3.73352  Sterimol/B3: 4.18638
  Sterimol/B4: 5.89523  Sterimol/L: 16.2318 
 
 Surface and Volume Properties
  Accessible surface: 559.554  Positive charged surface: 387.198  Negative charged surface: 172.356  Volume: 285.375
  Hydrophobic surface: 407.13  Hydrophilic surface: 152.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01996201
IFLAB-ZINC02701406