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IBS-ZINC02226946

 MMsINC code: MMs01808860
Type: Neutral
Formula: C30H31N3O4
SMILES:   O(C)c1cc(ccc1OC)CCN1C(c2c(n[nH]c2-c2ccccc2O)C1=O)c1ccc(cc1)C
(C)C
InChI:   InChI=1/C30H31N3O4/c1-18(2)20-10-12-21(13-11-20)29-26-27(22-7-5-6-8-23(22)34)31-32-28(26)30(35)33(29)16-15-19-9-14-24(36-3)25(17-19)37-4/h5-14,17-18,29,34H,15-16H2,1-4H3,(H,31,32)/t29-/m1/s1

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Potential Energy
Epot(MMFF94)=178.842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 497.595 g/mol  logS: -7.372  SlogP: 5.80627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12875  Sterimol/B1: 2.33644  Sterimol/B2: 2.66741  Sterimol/B3: 6.59926
  Sterimol/B4: 10.068  Sterimol/L: 18.802 
 
 Surface and Volume Properties
  Accessible surface: 790.013  Positive charged surface: 560.151  Negative charged surface: 229.863  Volume: 484
  Hydrophobic surface: 590.441  Hydrophilic surface: 199.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.