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IBS-ZINC02104975

 MMsINC code: MMs01786018
Type: Ionized
Formula: C23H26NO6-
SMILES:   O1c2c(cc3c(occ3C)c2C)C(C)=C(CCC(=O)NC(CCCC)C(=O)[O-])C1=O
InChI:   InChI=1/C23H27NO6/c1-5-6-7-18(22(26)27)24-19(25)9-8-15-13(3)17-10-16-12(2)11-29-20(16)14(4)21(17)30-23(15)28/h10-11,18H,5-9H2,1-4H3,(H,24,25)(H,26,27)/p-1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.4016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.462 g/mol  logS: -6.62938  SlogP: 2.94724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346336  Sterimol/B1: 2.29141  Sterimol/B2: 3.16474  Sterimol/B3: 4.47918
  Sterimol/B4: 8.37411  Sterimol/L: 19.3033 
 
 Surface and Volume Properties
  Accessible surface: 717.927  Positive charged surface: 441.079  Negative charged surface: 271.59  Volume: 395.5
  Hydrophobic surface: 526.039  Hydrophilic surface: 191.888
 
 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:


MMs01786017
IBS-ZINC02104975