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PUBCHEM-ZINC05525731

 MMsINC code: MMs03297443
Type: Neutral
Formula: C18H25NO3
SMILES:   O(C(=O)C(CO)c1ccccc1)C1CC2N(C(CC1)CC2)C
InChI:   InChI=1/C18H25NO3/c1-19-14-7-8-15(19)11-16(10-9-14)22-18(21)17(12-20)13-5-3-2-4-6-13/h2-6,14-17,20H,7-12H2,1H3/t14-,15+,16+,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.402 g/mol  logS: -2.70452  SlogP: 2.321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119851  Sterimol/B1: 2.50897  Sterimol/B2: 2.5347  Sterimol/B3: 5.56959
  Sterimol/B4: 6.54309  Sterimol/L: 14.8703 
 
 Surface and Volume Properties
  Accessible surface: 552.737  Positive charged surface: 406.644  Negative charged surface: 146.093  Volume: 304.25
  Hydrophobic surface: 484.429  Hydrophilic surface: 68.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03297444
PUBCHEM-ZINC05525731