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PUBCHEM-ZINC00378161

 MMsINC code: MMs02667450
Type: Neutral
Formula: C14H21NO3
SMILES:   O1CCN(CC1)CC(O)CC(O)c1ccccc1
InChI:   InChI=1/C14H21NO3/c16-13(11-15-6-8-18-9-7-15)10-14(17)12-4-2-1-3-5-12/h1-5,13-14,16-17H,6-11H2/t13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.8089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.326 g/mol  logS: -1.3445  SlogP: 0.8987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0662309  Sterimol/B1: 2.84636  Sterimol/B2: 3.30074  Sterimol/B3: 3.95257
  Sterimol/B4: 3.97116  Sterimol/L: 15.8719 
 
 Surface and Volume Properties
  Accessible surface: 501.23  Positive charged surface: 363.739  Negative charged surface: 137.491  Volume: 256.5
  Hydrophobic surface: 414.333  Hydrophilic surface: 86.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02667451
PUBCHEM-ZINC00378161