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PUBCHEM-ZINC03201321

 MMsINC code: MMs03007539
Type: Ionized
Formula: C30H37N2O3+
SMILES:   O(CC[NH+](CC(O)Cn1c2c(cc(cc2)C)c(c1-c1ccccc1)-c1ccccc1)CCOC)
C
InChI:   InChI=1/C30H36N2O3/c1-23-14-15-28-27(20-23)29(24-10-6-4-7-11-24)30(25-12-8-5-9-13-25)32(28)22-26(33)21-31(16-18-34-2)17-19-35-3/h4-15,20,26,33H,16-19,21-22H2,1-3H3/p+1/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.637 g/mol  logS: -6.82051  SlogP: 4.08872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136734  Sterimol/B1: 2.22771  Sterimol/B2: 4.05023  Sterimol/B3: 5.78409
  Sterimol/B4: 12.5267  Sterimol/L: 16.9193 
 
 Surface and Volume Properties
  Accessible surface: 800.62  Positive charged surface: 602.306  Negative charged surface: 194.66  Volume: 502.375
  Hydrophobic surface: 765.343  Hydrophilic surface: 35.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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: 0
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Parent related molecule:


MMs03007538
PUBCHEM-ZINC03201321