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IFLAB-ZINC02701427

 MMsINC code: MMs01996213
Type: Neutral
Formula: C18H29NO2
SMILES:   O(CC(O)CNC1CCCC1)c1cc(C)c(cc1)C(C)C
InChI:   InChI=1/C18H29NO2/c1-13(2)18-9-8-17(10-14(18)3)21-12-16(20)11-19-15-6-4-5-7-15/h8-10,13,15-16,19-20H,4-7,11-12H2,1-3H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.4341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.435 g/mol  logS: -3.93386  SlogP: 3.39032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370285  Sterimol/B1: 2.51545  Sterimol/B2: 2.73179  Sterimol/B3: 4.24839
  Sterimol/B4: 6.24971  Sterimol/L: 18.6793 
 
 Surface and Volume Properties
  Accessible surface: 608.36  Positive charged surface: 443.044  Negative charged surface: 165.316  Volume: 317.875
  Hydrophobic surface: 504.75  Hydrophilic surface: 103.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01996214
IFLAB-ZINC02701427