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PUBCHEM-ZINC06071070

 MMsINC code: MMs03523898
Type: Neutral
Formula: C18H25NO3
SMILES:   O(C(=O)C(CO)c1ccc(cc1)C)C1CC2N(C(C1)CC2)C
InChI:   InChI=1/C18H25NO3/c1-12-3-5-13(6-4-12)17(11-20)18(21)22-16-9-14-7-8-15(10-16)19(14)2/h3-6,14-17,20H,7-11H2,1-2H3/t14-,15+,16+,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.12 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.402 g/mol  logS: -2.97667  SlogP: 2.23932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0987662  Sterimol/B1: 3.29439  Sterimol/B2: 3.43244  Sterimol/B3: 4.47811
  Sterimol/B4: 4.97647  Sterimol/L: 16.6747 
 
 Surface and Volume Properties
  Accessible surface: 536.026  Positive charged surface: 401.233  Negative charged surface: 134.793  Volume: 304
  Hydrophobic surface: 487.213  Hydrophilic surface: 48.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03523899
PUBCHEM-ZINC06071070