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ENAMINE-ZINC02655106

 MMsINC code: MMs01278272
Type: Neutral
Formula: C18H29NO2
SMILES:   O(CC(O)CNC1CCCCCCC1)c1ccc(cc1)C
InChI:   InChI=1/C18H29NO2/c1-15-9-11-18(12-10-15)21-14-17(20)13-19-16-7-5-3-2-4-6-8-16/h9-12,16-17,19-20H,2-8,13-14H2,1H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.435 g/mol  logS: -3.97516  SlogP: 3.43722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497406  Sterimol/B1: 2.80413  Sterimol/B2: 3.40095  Sterimol/B3: 4.26732
  Sterimol/B4: 5.46775  Sterimol/L: 18.1781 
 
 Surface and Volume Properties
  Accessible surface: 593.078  Positive charged surface: 419.724  Negative charged surface: 173.354  Volume: 315.625
  Hydrophobic surface: 530.898  Hydrophilic surface: 62.18
 
 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


MMs01278273
ENAMINE-ZINC02655106