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PUBCHEM-ZINC05034473

 MMsINC code: MMs03191250
Type: Neutral
Formula: C16H21NO3
SMILES:   O(C(=O)c1ccccc1)C1(O)C2C(NCC1)CCCC2
InChI:   InChI=1/C16H21NO3/c18-15(12-6-2-1-3-7-12)20-16(19)10-11-17-14-9-5-4-8-13(14)16/h1-3,6-7,13-14,17,19H,4-5,8-11H2/t13-,14+,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.8479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.348 g/mol  logS: -3.08328  SlogP: 2.0841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101211  Sterimol/B1: 3.28078  Sterimol/B2: 3.38974  Sterimol/B3: 4.47133
  Sterimol/B4: 5.01443  Sterimol/L: 14.6174 
 
 Surface and Volume Properties
  Accessible surface: 493.533  Positive charged surface: 331.466  Negative charged surface: 162.068  Volume: 270
  Hydrophobic surface: 430.378  Hydrophilic surface: 63.155
 
 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


MMs03191251
PUBCHEM-ZINC05034473