MMsINC Database Search


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MMsINC code: MMs02741906

Type: Neutral
Formula: C₂₀H₁₈NO₅+

SMILES:

O1c2c(OC1)cc-1c(c2)C(O)C[n+]2c-1cc1c(c2)c(OC)c(OC)cc1

InChI:

InChI=1/C20H18NO5/c1-23-17-4-3-11-5-15-12-6-18-19(26-10-25-18)7-13(12)16(22)9-21(15)8-14(11)20(17)24-2/h3-8,16,22H,9-10H2,1-2H3/q+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.064 kcal/mol

Physical Properties
Molecular Weight: 352.366 g/mol	logS: -4.24514	SlogP: 2.9491	Reactive groups: 0

Topological Properties
Globularity: 0.0192807	Sterimol/B1: 2.91758	Sterimol/B2: 2.93991	Sterimol/B3: 3.03045
Sterimol/B4: 7.15666	Sterimol/L: 17.4358

Surface and Volume Properties
Accessible surface: 576.685	Positive charged surface: 428.734	Negative charged surface: 133.542	Volume: 318.625
Hydrophobic surface: 443.855	Hydrophilic surface: 132.83

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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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Ions/Tautomers related molecules: no related molecules available.