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CHEMBRIDGE-ZINC04841741

 MMsINC code: MMs00798980
Type: Neutral
Formula: C17H25NO2
SMILES:   O(CCN1CC(CC(C1)C)C)c1cc(ccc1)C(=O)C
InChI:   InChI=1/C17H25NO2/c1-13-9-14(2)12-18(11-13)7-8-20-17-6-4-5-16(10-17)15(3)19/h4-6,10,13-14H,7-9,11-12H2,1-3H3/t13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.4587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.392 g/mol  logS: -2.80311  SlogP: 3.2459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102344  Sterimol/B1: 2.53295  Sterimol/B2: 2.85251  Sterimol/B3: 5.36948
  Sterimol/B4: 5.75425  Sterimol/L: 15.7939 
 
 Surface and Volume Properties
  Accessible surface: 549.324  Positive charged surface: 388.096  Negative charged surface: 161.228  Volume: 293
  Hydrophobic surface: 468.23  Hydrophilic surface: 81.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00798981
CHEMBRIDGE-ZINC04841741