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NCID-ZINC01856517

 MMsINC code: MMs02372157
Type: Ionized
Formula: C25H30NO4+
SMILES:   O(Cc1ccccc1)c1cc(ccc1OCc1ccccc1)C(O)C[NH2+]CCCO
InChI:   InChI=1/C25H29NO4/c27-15-7-14-26-17-23(28)22-12-13-24(29-18-20-8-3-1-4-9-20)25(16-22)30-19-21-10-5-2-6-11-21/h1-6,8-13,16,23,26-28H,7,14-15,17-19H2/p+1/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.6461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.518 g/mol  logS: -4.53424  SlogP: 3.4521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050647  Sterimol/B1: 2.89037  Sterimol/B2: 2.92248  Sterimol/B3: 5.50916
  Sterimol/B4: 9.08946  Sterimol/L: 20.8245 
 
 Surface and Volume Properties
  Accessible surface: 736.917  Positive charged surface: 514.85  Negative charged surface: 222.067  Volume: 423.625
  Hydrophobic surface: 603.137  Hydrophilic surface: 133.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1
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Parent related molecule:


MMs02372156
NCID-ZINC01856517