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PUBCHEM-ZINC06794714

 MMsINC code: MMs03862409
Type: Neutral
Formula: C13H19NO3
SMILES:   O1c2c(OCC1)cccc2OCC(N(C)C)C
InChI:   InChI=1/C13H19NO3/c1-10(14(2)3)9-17-12-6-4-5-11-13(12)16-8-7-15-11/h4-6,10H,7-9H2,1-3H3/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.2183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.299 g/mol  logS: -1.90996  SlogP: 1.7867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123518  Sterimol/B1: 2.39766  Sterimol/B2: 4.12959  Sterimol/B3: 5.85371
  Sterimol/B4: 5.91931  Sterimol/L: 13.0122 
 
 Surface and Volume Properties
  Accessible surface: 476.004  Positive charged surface: 389.682  Negative charged surface: 86.3221  Volume: 240.125
  Hydrophobic surface: 438.63  Hydrophilic surface: 37.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03862410
PUBCHEM-ZINC06794714