MMsINC Database Search


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MMsINC code: MMs02376461

Type: Neutral
Formula: C₂₀H₁₈NO₄+

SMILES:

O(C)c1cc2c(cc1OC)cc[n+]1c2cc2cc(O)c(OC)cc2c1

InChI:

InChI=1/C20H17NO4/c1-23-18-9-14-11-21-5-4-12-8-19(24-2)20(25-3)10-15(12)16(21)6-13(14)7-17(18)22/h4-11H,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.284 kcal/mol

Physical Properties
Molecular Weight: 336.367 g/mol	logS: -4.97501	SlogP: 3.4631	Reactive groups: 0

Topological Properties
Globularity: 0.00729762	Sterimol/B1: 2.38229	Sterimol/B2: 2.45712	Sterimol/B3: 3.8741
Sterimol/B4: 7.07607	Sterimol/L: 18.2523

Surface and Volume Properties
Accessible surface: 586.965	Positive charged surface: 441.148	Negative charged surface: 122.496	Volume: 319.875
Hydrophobic surface: 470.91	Hydrophilic surface: 116.055

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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.