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PUBCHEM-ZINC00244185

 MMsINC code: MMs02644931
Type: Neutral
Formula: C17H27NO
SMILES:   O1CCC(CC1(C)C)C(Cc1ccccc1)CCN
InChI:   InChI=1/C17H27NO/c1-17(2)13-16(9-11-19-17)15(8-10-18)12-14-6-4-3-5-7-14/h3-7,15-16H,8-13,18H2,1-2H3/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.3349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.409 g/mol  logS: -3.12859  SlogP: 3.39927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197659  Sterimol/B1: 2.63492  Sterimol/B2: 4.28345  Sterimol/B3: 4.92891
  Sterimol/B4: 5.90589  Sterimol/L: 12.9066 
 
 Surface and Volume Properties
  Accessible surface: 492.697  Positive charged surface: 355.127  Negative charged surface: 137.57  Volume: 287.375
  Hydrophobic surface: 387.12  Hydrophilic surface: 105.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02644932
PUBCHEM-ZINC00244185