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PUBCHEM-ZINC06843774

 MMsINC code: MMs03871689
Type: Neutral
Formula: C18H21NO3
SMILES:   O(Cc1ccccc1)c1ccc(cc1)CC(N)C(OCC)=O
InChI:   InChI=1/C18H21NO3/c1-2-21-18(20)17(19)12-14-8-10-16(11-9-14)22-13-15-6-4-3-5-7-15/h3-11,17H,2,12-13,19H2,1H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.4036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.37 g/mol  logS: -3.66493  SlogP: 2.96487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379458  Sterimol/B1: 2.33948  Sterimol/B2: 3.54509  Sterimol/B3: 3.85339
  Sterimol/B4: 5.58786  Sterimol/L: 20.5052 
 
 Surface and Volume Properties
  Accessible surface: 602.357  Positive charged surface: 384.636  Negative charged surface: 217.721  Volume: 305.5
  Hydrophobic surface: 490.824  Hydrophilic surface: 111.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03871690
PUBCHEM-ZINC06843774