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IFLAB-ZINC02701436

 MMsINC code: MMs01996223
Type: Neutral
Formula: C18H29NO3
SMILES:   O(CCOCC(O)CNC1CCCC1)c1ccc(cc1)CC
InChI:   InChI=1/C18H29NO3/c1-2-15-7-9-18(10-8-15)22-12-11-21-14-17(20)13-19-16-5-3-4-6-16/h7-10,16-17,19-20H,2-6,11-14H2,1H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.1532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.434 g/mol  logS: -3.08736  SlogP: 2.53747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287182  Sterimol/B1: 3.0543  Sterimol/B2: 3.16896  Sterimol/B3: 3.90673
  Sterimol/B4: 5.48121  Sterimol/L: 21.8834 
 
 Surface and Volume Properties
  Accessible surface: 653.697  Positive charged surface: 495.414  Negative charged surface: 158.282  Volume: 329
  Hydrophobic surface: 570.206  Hydrophilic surface: 83.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01996224
IFLAB-ZINC02701436