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NCID-ZINC04972561

 MMsINC code: MMs02421306
Type: Neutral
Formula: C18H23NO4
SMILES:   O1c2c3C45C(C(N(CC4)C)Cc3ccc2OC)C(O)C(O)CC15
InChI:   InChI=1/C18H23NO4/c1-19-6-5-18-13-8-11(20)16(21)15(18)10(19)7-9-3-4-12(22-2)17(23-13)14(9)18/h3-4,10-11,13,15-16,20-21H,5-8H2,1-2H3/t10-,11-,13+,15-,16-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.385 g/mol  logS: -1.87286  SlogP: 0.69587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.303124  Sterimol/B1: 2.20366  Sterimol/B2: 3.80557  Sterimol/B3: 4.42875
  Sterimol/B4: 8.46888  Sterimol/L: 13.0842 
 
 Surface and Volume Properties
  Accessible surface: 492.453  Positive charged surface: 417.224  Negative charged surface: 75.2291  Volume: 294.25
  Hydrophobic surface: 399.637  Hydrophilic surface: 92.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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


MMs02421307
NCID-ZINC04972561