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PUBCHEM-ZINC02020510

 MMsINC code: MMs02855837
Type: Neutral
Formula: C16H21NO3
SMILES:   O(C(=O)C(CO)c1ccccc1)C1CC2NC(C1)CC2
InChI:   InChI=1/C16H21NO3/c18-10-15(11-4-2-1-3-5-11)16(19)20-14-8-12-6-7-13(9-14)17-12/h1-5,12-15,17-18H,6-10H2/t12-,13+,14+,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.6721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.348 g/mol  logS: -2.3718  SlogP: 1.5887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152815  Sterimol/B1: 2.94881  Sterimol/B2: 3.61981  Sterimol/B3: 4.12041
  Sterimol/B4: 6.20104  Sterimol/L: 14.14 
 
 Surface and Volume Properties
  Accessible surface: 498.817  Positive charged surface: 345.007  Negative charged surface: 153.81  Volume: 270.5
  Hydrophobic surface: 406.771  Hydrophilic surface: 92.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02855838
PUBCHEM-ZINC02020510