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PUBCHEM-ZINC06200253

 MMsINC code: MMs03607674
Type: Neutral
Formula: C19H21NO3
SMILES:   O(C)c1cc(ccc1)C(N1CCCC1C(O)=O)c1ccccc1
InChI:   InChI=1/C19H21NO3/c1-23-16-10-5-9-15(13-16)18(14-7-3-2-4-8-14)20-12-6-11-17(20)19(21)22/h2-5,7-10,13,17-18H,6,11-12H2,1H3,(H,21,22)/t17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.381 g/mol  logS: -3.62283  SlogP: 3.4291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179534  Sterimol/B1: 3.21755  Sterimol/B2: 5.03717  Sterimol/B3: 5.39357
  Sterimol/B4: 6.40458  Sterimol/L: 13.2468 
 
 Surface and Volume Properties
  Accessible surface: 547.025  Positive charged surface: 383.087  Negative charged surface: 163.939  Volume: 305.125
  Hydrophobic surface: 473.126  Hydrophilic surface: 73.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03607675
PUBCHEM-ZINC06200253