MMsINC Database Search


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MMsINC code: MMs02381417

Type: Neutral
Formula: C₁₀H₇NO₃

SMILES:

Oc1ccc(cc1)\C=C(\C#N)/C(O)=O

InChI:

InChI=1/C10H7NO3/c11-6-8(10(13)14)5-7-1-3-9(12)4-2-7/h1-5,12H,(H,13,14)/b8-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6725 kcal/mol

Physical Properties
Molecular Weight: 189.17 g/mol	logS: -1.88511	SlogP: 1.38378	Reactive groups: 0

Topological Properties
Globularity: 0.0705972	Sterimol/B1: 2.097	Sterimol/B2: 3.28216	Sterimol/B3: 3.40135
Sterimol/B4: 4.52221	Sterimol/L: 12.4483

Surface and Volume Properties
Accessible surface: 373.577	Positive charged surface: 206.436	Negative charged surface: 167.14	Volume: 172
Hydrophobic surface: 169.722	Hydrophilic surface: 203.855

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

MMs02381418
NCID-ZINC03871479