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PUBCHEM-ZINC03746056

 MMsINC code: MMs03068187
Type: Ionized
Formula: C24H28NO4-
SMILES:   O(CC)c1cc(ccc1OCC)-c1[nH]c2c(cc(cc2)C(CC)C)c1CC(=O)[O-]
InChI:   InChI=1/C24H29NO4/c1-5-15(4)16-8-10-20-18(12-16)19(14-23(26)27)24(25-20)17-9-11-21(28-6-2)22(13-17)29-7-3/h8-13,15,25H,5-7,14H2,1-4H3,(H,26,27)/p-1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.7045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.491 g/mol  logS: -7.13604  SlogP: 4.43817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390772  Sterimol/B1: 3.08954  Sterimol/B2: 4.43907  Sterimol/B3: 4.76145
  Sterimol/B4: 7.22987  Sterimol/L: 20.0745 
 
 Surface and Volume Properties
  Accessible surface: 718.455  Positive charged surface: 480.044  Negative charged surface: 234.246  Volume: 403.25
  Hydrophobic surface: 535.04  Hydrophilic surface: 183.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03068186
PUBCHEM-ZINC03746056