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IFLAB-ZINC04337717

 MMsINC code: MMs02043093
Type: Neutral
Formula: C18H29NO2
SMILES:   O(CC(O)CN1CC(CC(C1)C)C)c1cccc(C)c1C
InChI:   InChI=1/C18H29NO2/c1-13-8-14(2)10-19(9-13)11-17(20)12-21-18-7-5-6-15(3)16(18)4/h5-7,13-14,17,20H,8-12H2,1-4H3/t13-,14+,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.2618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.435 g/mol  logS: -2.92269  SlogP: 3.02104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387619  Sterimol/B1: 3.41399  Sterimol/B2: 3.56064  Sterimol/B3: 4.02587
  Sterimol/B4: 5.46026  Sterimol/L: 17.9035 
 
 Surface and Volume Properties
  Accessible surface: 598.121  Positive charged surface: 431.912  Negative charged surface: 166.21  Volume: 317.25
  Hydrophobic surface: 513.504  Hydrophilic surface: 84.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02043094
IFLAB-ZINC04337717