MMsINC Database Search


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MMsINC code: MMs03080460

Type: Neutral
Formula: C₁₀H₇NO₄

SMILES:

Oc1cc(ccc1O)\C=C(\C#N)/C(O)=O

InChI:

InChI=1/C10H7NO4/c11-5-7(10(14)15)3-6-1-2-8(12)9(13)4-6/h1-4,12-13H,(H,14,15)/b7-3-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7759 kcal/mol

Physical Properties
Molecular Weight: 205.169 g/mol	logS: -1.52316	SlogP: 1.08938	Reactive groups: 0

Topological Properties
Globularity: 0.101373	Sterimol/B1: 2.48801	Sterimol/B2: 2.64269	Sterimol/B3: 3.26329
Sterimol/B4: 5.62112	Sterimol/L: 12.5567

Surface and Volume Properties
Accessible surface: 391.428	Positive charged surface: 219.943	Negative charged surface: 171.484	Volume: 178.75
Hydrophobic surface: 141.238	Hydrophilic surface: 250.19

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs03080461
PUBCHEM-ZINC03871433