MMsINC Database Search


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MMsINC code: MMs01733337

Type: Neutral
Formula: C₁₅H₁₃NO₃

SMILES:

O(C)c1cc2c(-c3c(cc(OC)cc3)C2=NO)cc1

InChI:

InChI=1/C15H13NO3/c1-18-9-3-5-11-12-6-4-10(19-2)8-14(12)15(16-17)13(11)7-9/h3-8,17H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0769 kcal/mol

Physical Properties
Molecular Weight: 255.273 g/mol	logS: -4.15455	SlogP: 2.9108	Reactive groups: 0

Topological Properties
Globularity: 0.00722994	Sterimol/B1: 2.37429	Sterimol/B2: 2.37557	Sterimol/B3: 3.45037
Sterimol/B4: 6.59216	Sterimol/L: 16.3945

Surface and Volume Properties
Accessible surface: 476.034	Positive charged surface: 322.092	Negative charged surface: 142.859	Volume: 241.75
Hydrophobic surface: 377.952	Hydrophilic surface: 98.082

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