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PUBCHEM-ZINC03752767

 MMsINC code: MMs03070433
Type: Ionized
Formula: C24H28NO5-
SMILES:   O(CC)c1cc(ccc1OCC)-c1[nH]c2c(cc(OCCCC)cc2)c1CC(=O)[O-]
InChI:   InChI=1/C24H29NO5/c1-4-7-12-30-17-9-10-20-18(14-17)19(15-23(26)27)24(25-20)16-8-11-21(28-5-2)22(13-16)29-6-3/h8-11,13-14,25H,4-7,12,15H2,1-3H3,(H,26,27)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.9106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.49 g/mol  logS: -6.21104  SlogP: 4.10357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0268483  Sterimol/B1: 3.44404  Sterimol/B2: 3.8893  Sterimol/B3: 5.68274
  Sterimol/B4: 6.48426  Sterimol/L: 22.9707 
 
 Surface and Volume Properties
  Accessible surface: 762.854  Positive charged surface: 516.503  Negative charged surface: 242.064  Volume: 410.25
  Hydrophobic surface: 590.283  Hydrophilic surface: 172.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs03070432
PUBCHEM-ZINC03752767