MMsINC Database Search


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MMsINC code: MMs02305829

Type: Neutral
Formula: C₁₄H₁₁NO₃

SMILES:

OC(=O)c1ccccc1C(=O)c1cc(N)ccc1

InChI:

InChI=1/C14H11NO3/c15-10-5-3-4-9(8-10)13(16)11-6-1-2-7-12(11)14(17)18/h1-8H,15H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9077 kcal/mol

Physical Properties
Molecular Weight: 241.246 g/mol	logS: -3.14797	SlogP: 2.198	Reactive groups: 0

Topological Properties
Globularity: 0.147407	Sterimol/B1: 2.5786	Sterimol/B2: 3.73439	Sterimol/B3: 4.40965
Sterimol/B4: 6.75423	Sterimol/L: 13.3251

Surface and Volume Properties
Accessible surface: 440.177	Positive charged surface: 247.797	Negative charged surface: 192.38	Volume: 225
Hydrophobic surface: 274.252	Hydrophilic surface: 165.925

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

MMs02305830
NCID-ZINC01669765