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NCID-ZINC01698634

 MMsINC code: MMs02328915
Type: Neutral
Formula: C18H28ClNO
SMILES:   Clc1ccc(cc1)C(O)(C(CN(C)C)C)C1CCCCC1
InChI:   InChI=1/C18H28ClNO/c1-14(13-20(2)3)18(21,15-7-5-4-6-8-15)16-9-11-17(19)12-10-16/h9-12,14-15,21H,4-8,13H2,1-3H3/t14-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.881 g/mol  logS: -4.36599  SlogP: 4.6171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.428527  Sterimol/B1: 2.44209  Sterimol/B2: 3.4598  Sterimol/B3: 6.46208
  Sterimol/B4: 6.80887  Sterimol/L: 12.9959 
 
 Surface and Volume Properties
  Accessible surface: 511.594  Positive charged surface: 348.226  Negative charged surface: 163.368  Volume: 316.625
  Hydrophobic surface: 475.199  Hydrophilic surface: 36.395
 
 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


MMs02328916
NCID-ZINC01698634