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CHEMBRIDGE-ZINC02876475

 MMsINC code: MMs00732046
Type: Neutral
Formula: C18H19NO
SMILES:   OC(C(NCC#Cc1ccccc1)C)c1ccccc1
InChI:   InChI=1/C18H19NO/c1-15(18(20)17-12-6-3-7-13-17)19-14-8-11-16-9-4-2-5-10-16/h2-7,9-10,12-13,15,18-20H,14H2,1H3/t15-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.3833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.356 g/mol  logS: -3.94619  SlogP: 2.84531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0844702  Sterimol/B1: 1.9952  Sterimol/B2: 3.35842  Sterimol/B3: 3.90482
  Sterimol/B4: 9.00781  Sterimol/L: 15.1671 
 
 Surface and Volume Properties
  Accessible surface: 558.338  Positive charged surface: 317.326  Negative charged surface: 241.012  Volume: 286.5
  Hydrophobic surface: 476.822  Hydrophilic surface: 81.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00732047
CHEMBRIDGE-ZINC02876475