MMsINC Database Search


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MMsINC code: MMs02220808

Type: Neutral
Formula: C₂₀H₁₈NO₃+

SMILES:

O(C)c1cc2c3c([n+](cc2cc1OC)C)c1cc(O)ccc1cc3

InChI:

InChI=1/C20H17NO3/c1-21-11-13-8-18(23-2)19(24-3)10-16(13)15-7-5-12-4-6-14(22)9-17(12)20(15)21/h4-11H,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.601 kcal/mol

Physical Properties
Molecular Weight: 320.368 g/mol	logS: -5.33761	SlogP: 4.0527	Reactive groups: 0

Topological Properties
Globularity: 0.0095819	Sterimol/B1: 2.31537	Sterimol/B2: 2.32313	Sterimol/B3: 2.49988
Sterimol/B4: 8.24946	Sterimol/L: 15.8817

Surface and Volume Properties
Accessible surface: 542.489	Positive charged surface: 386.526	Negative charged surface: 131.317	Volume: 304.75
Hydrophobic surface: 434.112	Hydrophilic surface: 108.377

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.