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IBS-ZINC01819420

 MMsINC code: MMs01777152
Type: Neutral
Formula: C15H21NO3
SMILES:   O(C)c1ccc(cc1)\C=C\C(OCCCN(C)C)=O
InChI:   InChI=1/C15H21NO3/c1-16(2)11-4-12-19-15(17)10-7-13-5-8-14(18-3)9-6-13/h5-10H,4,11-12H2,1-3H3/b10-7+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.9252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.337 g/mol  logS: -2.42247  SlogP: 2.2033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0137926  Sterimol/B1: 2.30079  Sterimol/B2: 2.38898  Sterimol/B3: 3.72068
  Sterimol/B4: 6.02251  Sterimol/L: 19.6655 
 
 Surface and Volume Properties
  Accessible surface: 562.398  Positive charged surface: 424.147  Negative charged surface: 138.251  Volume: 274
  Hydrophobic surface: 505.149  Hydrophilic surface: 57.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs01777153
IBS-ZINC01819420