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IFLAB-ZINC02710251

 MMsINC code: MMs01998099
Type: Neutral
Formula: C14H23NO3
SMILES:   O(CC(O)CNC(CC)CO)c1ccccc1C
InChI:   InChI=1/C14H23NO3/c1-3-12(9-16)15-8-13(17)10-18-14-7-5-4-6-11(14)2/h4-7,12-13,15-17H,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)=65.378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.342 g/mol  logS: -1.48657  SlogP: 1.09522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0765058  Sterimol/B1: 2.40127  Sterimol/B2: 2.87822  Sterimol/B3: 5.61883
  Sterimol/B4: 5.67834  Sterimol/L: 15.8242 
 
 Surface and Volume Properties
  Accessible surface: 535.016  Positive charged surface: 383.951  Negative charged surface: 151.065  Volume: 268.375
  Hydrophobic surface: 418.564  Hydrophilic surface: 116.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01998100
IFLAB-ZINC02710251