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IBS-ZINC02157233

 MMsINC code: MMs01797012
Type: Ionized
Formula: C22H28NO6-
SMILES:   O1c2c(ccc(OC(C(=O)NC(CCCC)C(=O)[O-])C)c2C)C(=CC1=O)CCC
InChI:   InChI=1/C22H29NO6/c1-5-7-9-17(22(26)27)23-21(25)14(4)28-18-11-10-16-15(8-6-2)12-19(24)29-20(16)13(18)3/h10-12,14,17H,5-9H2,1-4H3,(H,23,25)(H,26,27)/p-1/t14-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.4075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.467 g/mol  logS: -6.65818  SlogP: 2.28972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10462  Sterimol/B1: 2.29647  Sterimol/B2: 2.83816  Sterimol/B3: 4.93632
  Sterimol/B4: 10.2984  Sterimol/L: 14.6755 
 
 Surface and Volume Properties
  Accessible surface: 643.068  Positive charged surface: 393.346  Negative charged surface: 249.723  Volume: 395.5
  Hydrophobic surface: 416.823  Hydrophilic surface: 226.245
 
 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:


MMs01797011
IBS-ZINC02157233