MMsINC Database Search


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MMsINC code: MMs01793503

Type: Neutral
Formula: C₁₈H₁₄N₂O₃

SMILES:

Oc1cc(N2C(=O)C(CC2=O)c2c3c([nH]c2)cccc3)ccc1

InChI:

InChI=1/C18H14N2O3/c21-12-5-3-4-11(8-12)20-17(22)9-14(18(20)23)15-10-19-16-7-2-1-6-13(15)16/h1-8,10,14,19,21H,9H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1312 kcal/mol

Physical Properties
Molecular Weight: 306.321 g/mol	logS: -3.53093	SlogP: 2.9206	Reactive groups: 0

Topological Properties
Globularity: 0.0758226	Sterimol/B1: 2.16634	Sterimol/B2: 2.95556	Sterimol/B3: 5.4111
Sterimol/B4: 5.4397	Sterimol/L: 16.3236

Surface and Volume Properties
Accessible surface: 531.322	Positive charged surface: 281.257	Negative charged surface: 244.78	Volume: 284.25
Hydrophobic surface: 369.352	Hydrophilic surface: 161.97

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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.