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PUBCHEM-ZINC05735716

 MMsINC code: MMs03365636
Type: Neutral
Formula: C17H25NO3
SMILES:   Oc1ccccc1C(OCCCN1CCC(CC1C)C)=O
InChI:   InChI=1/C17H25NO3/c1-13-8-10-18(14(2)12-13)9-5-11-21-17(20)15-6-3-4-7-16(15)19/h3-4,6-7,13-14,19H,5,8-12H2,1-2H3/t13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.5756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.391 g/mol  logS: -3.1009  SlogP: 3.0595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0318786  Sterimol/B1: 2.87304  Sterimol/B2: 3.29138  Sterimol/B3: 3.50559
  Sterimol/B4: 6.13287  Sterimol/L: 18.3633 
 
 Surface and Volume Properties
  Accessible surface: 578.102  Positive charged surface: 418.237  Negative charged surface: 159.865  Volume: 302.5
  Hydrophobic surface: 463.913  Hydrophilic surface: 114.189
 
 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


MMs03365637
PUBCHEM-ZINC05735716