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AURORAFEINCHEMIE-ZINC04222668

 MMsINC code: MMs00468952
Type: Ionized
Formula: C21H28NO5-
SMILES:   O1CCN(CC1)C(=O)C(C)C1Cc2c(CC1)c(cc(OCC(=O)[O-])c2C)C
InChI:   InChI=1/C21H29NO5/c1-13-10-19(27-12-20(23)24)15(3)18-11-16(4-5-17(13)18)14(2)21(25)22-6-8-26-9-7-22/h10,14,16H,4-9,11-12H2,1-3H3,(H,23,24)/p-1/t14-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.7514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.457 g/mol  logS: -4.20504  SlogP: 1.03188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470301  Sterimol/B1: 2.06639  Sterimol/B2: 3.29766  Sterimol/B3: 3.61679
  Sterimol/B4: 8.58689  Sterimol/L: 16.887 
 
 Surface and Volume Properties
  Accessible surface: 647.933  Positive charged surface: 445.408  Negative charged surface: 202.525  Volume: 366.375
  Hydrophobic surface: 497.254  Hydrophilic surface: 150.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs00468951
AURORAFEINCHEMIE-ZINC04222668