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PUBCHEM-ZINC03704375

 MMsINC code: MMs03050503
Type: Neutral
Formula: C14H21NO3
SMILES:   O(C)c1c(OC)cc(cc1OC)C1NCC(C1)C
InChI:   InChI=1/C14H21NO3/c1-9-5-11(15-8-9)10-6-12(16-2)14(18-4)13(7-10)17-3/h6-7,9,11,15H,5,8H2,1-4H3/t9-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.8481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.326 g/mol  logS: -2.03067  SlogP: 2.4784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0689009  Sterimol/B1: 2.54232  Sterimol/B2: 3.90773  Sterimol/B3: 5.03254
  Sterimol/B4: 6.69184  Sterimol/L: 14.5846 
 
 Surface and Volume Properties
  Accessible surface: 501.681  Positive charged surface: 430.459  Negative charged surface: 71.2218  Volume: 257.5
  Hydrophobic surface: 443.079  Hydrophilic surface: 58.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03050504
PUBCHEM-ZINC03704375