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PUBCHEM-ZINC01999320

 MMsINC code: MMs02841793
Type: Neutral
Formula: C18H25NO3
SMILES:   O(C(=O)C(CO)(C)c1ccccc1)C1CC2N(C(C1)CC2)C
InChI:   InChI=1/C18H25NO3/c1-18(12-20,13-6-4-3-5-7-13)17(21)22-16-10-14-8-9-15(11-16)19(14)2/h3-7,14-16,20H,8-12H2,1-2H3/t14-,15+,16+,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.402 g/mol  logS: -2.70452  SlogP: 2.105  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131167  Sterimol/B1: 2.23333  Sterimol/B2: 4.51207  Sterimol/B3: 4.67297
  Sterimol/B4: 5.99759  Sterimol/L: 15.4681 
 
 Surface and Volume Properties
  Accessible surface: 524.181  Positive charged surface: 382.505  Negative charged surface: 141.676  Volume: 304.375
  Hydrophobic surface: 451.842  Hydrophilic surface: 72.339
 
 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


MMs02841794
PUBCHEM-ZINC01999320