MMsINC Database Search


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MMsINC code: MMs00315177

Type: Neutral
Formula: C₁₅H₁₁NO₄

SMILES:

O=C1N(CCC(O)=O)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C15H11NO4/c17-12(18)7-8-16-14(19)10-5-1-3-9-4-2-6-11(13(9)10)15(16)20/h1-6H,7-8H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.9519 kcal/mol

Physical Properties
Molecular Weight: 269.256 g/mol	logS: -3.69037	SlogP: 1.9105	Reactive groups: 0

Topological Properties
Globularity: 0.0406567	Sterimol/B1: 2.43995	Sterimol/B2: 2.94905	Sterimol/B3: 3.00233
Sterimol/B4: 7.23963	Sterimol/L: 14.1812

Surface and Volume Properties
Accessible surface: 458.831	Positive charged surface: 245.733	Negative charged surface: 202.028	Volume: 237
Hydrophobic surface: 299.763	Hydrophilic surface: 159.068

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00315178
ASINEX-ZINC04173980