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NCID-ZINC01569398

 MMsINC code: MMs02230035
Type: Neutral
Formula: C17H25NO2
SMILES:   O(C(=O)CC(N1CCC(CC1)C)c1ccccc1)CC
InChI:   InChI=1/C17H25NO2/c1-3-20-17(19)13-16(15-7-5-4-6-8-15)18-11-9-14(2)10-12-18/h4-8,14,16H,3,9-13H2,1-2H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.1575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.392 g/mol  logS: -3.143  SlogP: 3.5083  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.136568  Sterimol/B1: 3.38996  Sterimol/B2: 3.91235  Sterimol/B3: 4.93902
  Sterimol/B4: 7.07295  Sterimol/L: 14.3071 
 
 Surface and Volume Properties
  Accessible surface: 540.394  Positive charged surface: 384.753  Negative charged surface: 155.642  Volume: 291.5
  Hydrophobic surface: 466.371  Hydrophilic surface: 74.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02230036
NCID-ZINC01569398