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IFLAB-ZINC04194899

 MMsINC code: MMs02028036
Type: Neutral
Formula: C19H25NO3
SMILES:   O(CC(O)CNC(CC)CO)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C19H25NO3/c1-2-17(13-21)20-12-18(22)14-23-19-10-8-16(9-11-19)15-6-4-3-5-7-15/h3-11,17-18,20-22H,2,12-14H2,1H3/t17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.3388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.413 g/mol  logS: -3.75248  SlogP: 2.4538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385337  Sterimol/B1: 2.2837  Sterimol/B2: 3.49703  Sterimol/B3: 4.94104
  Sterimol/B4: 6.08202  Sterimol/L: 19.9554 
 
 Surface and Volume Properties
  Accessible surface: 619.355  Positive charged surface: 395.995  Negative charged surface: 211.682  Volume: 326.75
  Hydrophobic surface: 501.331  Hydrophilic surface: 118.024
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02028037
IFLAB-ZINC04194899