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AURORAFEINCHEMIE-ZINC01750419

 MMsINC code: MMs00448935
Type: Ionized
Formula: C18H20NO6-
SMILES:   O1c2c(ccc(OC(C(=O)NC(CCC)C(=O)[O-])C)c2)C(=CC1=O)C
InChI:   InChI=1/C18H21NO6/c1-4-5-14(18(22)23)19-17(21)11(3)24-12-6-7-13-10(2)8-16(20)25-15(13)9-12/h6-9,11,14H,4-5H2,1-3H3,(H,19,21)(H,22,23)/p-1/t11-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.2685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.359 g/mol  logS: -4.95205  SlogP: 0.811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126528  Sterimol/B1: 2.17853  Sterimol/B2: 4.0702  Sterimol/B3: 6.21646
  Sterimol/B4: 6.34295  Sterimol/L: 15.4784 
 
 Surface and Volume Properties
  Accessible surface: 591.777  Positive charged surface: 346.158  Negative charged surface: 245.62  Volume: 326.375
  Hydrophobic surface: 380.064  Hydrophilic surface: 211.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00448934
AURORAFEINCHEMIE-ZINC01750419