MMsINC Database Search


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MMsINC code: MMs02361685

Type: Neutral
Formula: C₈H₇NO₄

SMILES:

Oc1cc(NC=O)ccc1C(O)=O

InChI:

InChI=1/C8H7NO4/c10-4-9-5-1-2-6(8(12)13)7(11)3-5/h1-4,11H,(H,9,10)(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3582 kcal/mol

Physical Properties
Molecular Weight: 181.147 g/mol	logS: -1.0907	SlogP: 0.6587	Reactive groups: 0

Topological Properties
Globularity: 0.0159288	Sterimol/B1: 2.097	Sterimol/B2: 2.66002	Sterimol/B3: 2.83553
Sterimol/B4: 5.04483	Sterimol/L: 11.7491

Surface and Volume Properties
Accessible surface: 347.913	Positive charged surface: 219.471	Negative charged surface: 128.443	Volume: 154.25
Hydrophobic surface: 133.488	Hydrophilic surface: 214.425

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02361686
NCID-ZINC01749372