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NCID-ZINC01667034

 MMsINC code: MMs02303152
Type: Neutral
Formula: C18H21NO2
SMILES:   O1CCN(CC1)C(C(O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C18H21NO2/c20-18(16-9-5-2-6-10-16)17(15-7-3-1-4-8-15)19-11-13-21-14-12-19/h1-10,17-18,20H,11-14H2/t17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.371 g/mol  logS: -3.11317  SlogP: 2.9845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.22643  Sterimol/B1: 3.25829  Sterimol/B2: 3.48665  Sterimol/B3: 4.35624
  Sterimol/B4: 6.55411  Sterimol/L: 14.2111 
 
 Surface and Volume Properties
  Accessible surface: 503.955  Positive charged surface: 329.824  Negative charged surface: 174.13  Volume: 290.5
  Hydrophobic surface: 455.659  Hydrophilic surface: 48.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02303153
NCID-ZINC01667034