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IBS-ZINC02160474

 MMsINC code: MMs01797542
Type: Ionized
Formula: C21H20NO6-
SMILES:   O1c2c(-c3c(cccc3)C1=O)ccc(OCC(=O)NC(CCC)C(=O)[O-])c2C
InChI:   InChI=1/C21H21NO6/c1-3-6-16(20(24)25)22-18(23)11-27-17-10-9-14-13-7-4-5-8-15(13)21(26)28-19(14)12(17)2/h4-5,7-10,16H,3,6,11H2,1-2H3,(H,22,23)(H,24,25)/p-1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.392 g/mol  logS: -6.37547  SlogP: 1.60822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572661  Sterimol/B1: 2.44432  Sterimol/B2: 4.20071  Sterimol/B3: 4.95952
  Sterimol/B4: 7.01999  Sterimol/L: 19.8412 
 
 Surface and Volume Properties
  Accessible surface: 650.042  Positive charged surface: 369.372  Negative charged surface: 270.645  Volume: 354.5
  Hydrophobic surface: 452.593  Hydrophilic surface: 197.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01797541
IBS-ZINC02160474