MMsINC Database Search


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MMsINC code: MMs02825730

Type: Neutral
Formula: C₂₀H₁₆NO₄+

SMILES:

O1C=2C(OC1)=CC1C(C=2)C=Cc2c1[n+](cc1c2ccc2OCOc12)C

InChI:

InChI=1/C20H16NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-8,11,14H,9-10H2,1H3/q+1/t11-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.409 kcal/mol

Physical Properties
Molecular Weight: 334.351 g/mol	logS: -3.46419	SlogP: 3.2645	Reactive groups: 0

Topological Properties
Globularity: 0.227253	Sterimol/B1: 2.07567	Sterimol/B2: 2.30265	Sterimol/B3: 6.96235
Sterimol/B4: 7.26711	Sterimol/L: 14.2594

Surface and Volume Properties
Accessible surface: 524.533	Positive charged surface: 384.437	Negative charged surface: 130.848	Volume: 301.5
Hydrophobic surface: 349.025	Hydrophilic surface: 175.508

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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.