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IBS-ZINC02156506

 MMsINC code: MMs01796864
Type: Ionized
Formula: C23H30NO6-
SMILES:   O1c2c(ccc(OC(C(=O)NC(CCCC)C(=O)[O-])C)c2C)C(=CC1=O)CCCC
InChI:   InChI=1/C23H31NO6/c1-5-7-9-16-13-20(25)30-21-14(3)19(12-11-17(16)21)29-15(4)22(26)24-18(23(27)28)10-8-6-2/h11-13,15,18H,5-10H2,1-4H3,(H,24,26)(H,27,28)/p-1/t15-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.9931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.494 g/mol  logS: -7.1734  SlogP: 2.67982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0682245  Sterimol/B1: 2.7188  Sterimol/B2: 4.4812  Sterimol/B3: 5.13504
  Sterimol/B4: 9.00519  Sterimol/L: 19.4879 
 
 Surface and Volume Properties
  Accessible surface: 741.028  Positive charged surface: 476.67  Negative charged surface: 264.359  Volume: 414.25
  Hydrophobic surface: 511.276  Hydrophilic surface: 229.752
 
 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:


MMs01796863
IBS-ZINC02156506