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ASINEX-ZINC02900297

 MMsINC code: MMs00280624
Type: Ionized
Formula: C15H24NO4+
SMILES:   O(C)c1cc(ccc1O)C(OCCC[NH+](CC)CC)=O
InChI:   InChI=1/C15H23NO4/c1-4-16(5-2)9-6-10-20-15(18)12-7-8-13(17)14(11-12)19-3/h7-8,11,17H,4-6,9-10H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.3153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.36 g/mol  logS: -2.18473  SlogP: 0.8724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0460941  Sterimol/B1: 2.11823  Sterimol/B2: 2.4908  Sterimol/B3: 5.24047
  Sterimol/B4: 5.87567  Sterimol/L: 17.3485 
 
 Surface and Volume Properties
  Accessible surface: 575.717  Positive charged surface: 435.828  Negative charged surface: 139.889  Volume: 292.75
  Hydrophobic surface: 432.647  Hydrophilic surface: 143.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00280623
ASINEX-ZINC02900297