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ANALYTICONDISCOVERY-ZINC04237094

 MMsINC code: MMs00032947
Type: Ionized
Formula: C25H23N2O5-
SMILES:   O=C1N2C(C3CC(CN(C3)C(=O)COCC(=O)[O-])C2)=CC=C1c1cc2c(cc1)ccc
c2
InChI:   InChI=1/C25H24N2O5/c28-23(14-32-15-24(29)30)26-11-16-9-20(13-26)22-8-7-21(25(31)27(22)12-16)19-6-5-17-3-1-2-4-18(17)10-19/h1-8,10,16,20H,9,11-15H2,(H,29,30)/p-1/t16-,20+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.468 g/mol  logS: -5.33629  SlogP: 1.1941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107948  Sterimol/B1: 3.5791  Sterimol/B2: 4.60203  Sterimol/B3: 5.64159
  Sterimol/B4: 8.07492  Sterimol/L: 16.8233 
 
 Surface and Volume Properties
  Accessible surface: 694.231  Positive charged surface: 408.662  Negative charged surface: 274.754  Volume: 403.75
  Hydrophobic surface: 523.991  Hydrophilic surface: 170.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00032946
ANALYTICONDISCOVERY-ZINC04237094