MMsINC Database Search


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MMsINC code: MMs02237379

Type: Neutral
Formula: C₁₀H₉NO₄

SMILES:

O(C)c1cc(O)c(C(=O)C)c(C#N)c1O

InChI:

InChI=1/C10H9NO4/c1-5(12)9-6(4-11)10(14)8(15-2)3-7(9)13/h3,13-14H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.016 kcal/mol

Physical Properties
Molecular Weight: 207.185 g/mol	logS: -1.37456	SlogP: 1.18068	Reactive groups: 0

Topological Properties
Globularity: 0.0707001	Sterimol/B1: 2.36157	Sterimol/B2: 3.59274	Sterimol/B3: 4.05969
Sterimol/B4: 5.75074	Sterimol/L: 12.2104

Surface and Volume Properties
Accessible surface: 395.084	Positive charged surface: 245.082	Negative charged surface: 150.002	Volume: 184.625
Hydrophobic surface: 204.55	Hydrophilic surface: 190.534

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.