MMsINC Database Search


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MMsINC code: MMs00286986

Type: Neutral
Formula: C₁₇H₁₁NO₄

SMILES:

O=C1C=C(Nc2ccccc2C(O)=O)c2c(cccc2)C1=O

InChI:

InChI=1/C17H11NO4/c19-15-9-14(10-5-1-2-6-11(10)16(15)20)18-13-8-4-3-7-12(13)17(21)22/h1-9,18H,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.342 kcal/mol

Physical Properties
Molecular Weight: 293.278 g/mol	logS: -4.27511	SlogP: 2.6032	Reactive groups: 1

Topological Properties
Globularity: 0.177002	Sterimol/B1: 2.42583	Sterimol/B2: 4.17069	Sterimol/B3: 4.4724
Sterimol/B4: 6.70918	Sterimol/L: 14.2009

Surface and Volume Properties
Accessible surface: 483.046	Positive charged surface: 251.794	Negative charged surface: 231.252	Volume: 260.875
Hydrophobic surface: 305.76	Hydrophilic surface: 177.286

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00286987
ASINEX-ZINC03151228