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PUBCHEM-ZINC01997730

 MMsINC code: MMs02840317
Type: Neutral
Formula: C18H27NO2
SMILES:   O(C(=O)c1ccccc1)CCCN1CCCCC1C(C)C
InChI:   InChI=1/C18H27NO2/c1-15(2)17-11-6-7-12-19(17)13-8-14-21-18(20)16-9-4-3-5-10-16/h3-5,9-10,15,17H,6-8,11-14H2,1-2H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.5466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.419 g/mol  logS: -3.35117  SlogP: 3.744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541136  Sterimol/B1: 1.9978  Sterimol/B2: 3.264  Sterimol/B3: 4.99316
  Sterimol/B4: 6.69556  Sterimol/L: 17.0725 
 
 Surface and Volume Properties
  Accessible surface: 579.816  Positive charged surface: 406.027  Negative charged surface: 173.789  Volume: 311.125
  Hydrophobic surface: 504.399  Hydrophilic surface: 75.417
 
 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


MMs02840318
PUBCHEM-ZINC01997730