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PUBCHEM-ZINC05194498

 MMsINC code: MMs03222763
Type: Neutral
Formula: C17H21NO3
SMILES:   O(C(=O)C(O)(C#CC)c1ccccc1)C1CCCN(C1)C
InChI:   InChI=1/C17H21NO3/c1-3-11-17(20,14-8-5-4-6-9-14)16(19)21-15-10-7-12-18(2)13-15/h4-6,8-9,15,20H,7,10,12-13H2,1-2H3/t15-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.6402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.359 g/mol  logS: -3.26339  SlogP: 1.84641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0924893  Sterimol/B1: 2.26603  Sterimol/B2: 3.95703  Sterimol/B3: 3.97556
  Sterimol/B4: 9.06482  Sterimol/L: 13.7593 
 
 Surface and Volume Properties
  Accessible surface: 563.834  Positive charged surface: 387.107  Negative charged surface: 176.727  Volume: 295.125
  Hydrophobic surface: 483.025  Hydrophilic surface: 80.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03222764
PUBCHEM-ZINC05194498