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NANOSIN-ZINC01515398

 MMsINC code: MMs02198455
Type: Ionized
Formula: C19H18NO3-
SMILES:   O=C1N(Cc2c1cccc2)c1ccc(cc1)C(C(C)C)C(=O)[O-]
InChI:   InChI=1/C19H19NO3/c1-12(2)17(19(22)23)13-7-9-15(10-8-13)20-11-14-5-3-4-6-16(14)18(20)21/h3-10,12,17H,11H2,1-2H3,(H,22,23)/p-1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.357 g/mol  logS: -4.89481  SlogP: 2.6029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0579138  Sterimol/B1: 2.35024  Sterimol/B2: 3.7451  Sterimol/B3: 4.42973
  Sterimol/B4: 6.67507  Sterimol/L: 17.0448 
 
 Surface and Volume Properties
  Accessible surface: 553.296  Positive charged surface: 311.303  Negative charged surface: 241.993  Volume: 304.375
  Hydrophobic surface: 406.645  Hydrophilic surface: 146.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs02198454
NANOSIN-ZINC01515398