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IBS-ZINC02139798

 MMsINC code: MMs01794634
Type: Neutral
Formula: C21H24N2O5
SMILES:   Oc1cc(ccc1O)CCNC(=O)C1N(CCC1)C(OCc1ccccc1)=O
InChI:   InChI=1/C21H24N2O5/c24-18-9-8-15(13-19(18)25)10-11-22-20(26)17-7-4-12-23(17)21(27)28-14-16-5-2-1-3-6-16/h1-3,5-6,8-9,13,17,24-25H,4,7,10-12,14H2,(H,22,26)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.7222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.432 g/mol  logS: -3.33226  SlogP: 2.82407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461748  Sterimol/B1: 2.98526  Sterimol/B2: 3.15011  Sterimol/B3: 4.09388
  Sterimol/B4: 8.19822  Sterimol/L: 20.8405 
 
 Surface and Volume Properties
  Accessible surface: 707  Positive charged surface: 464.528  Negative charged surface: 242.472  Volume: 366.75
  Hydrophobic surface: 542.763  Hydrophilic surface: 164.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.