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MMsINC code: MMs02650410

Type: Neutral
Formula: C₁₄H₉NO₃

SMILES:

o1c(ccc1\C=C(\C#N)/C(O)=O)-c1ccccc1

InChI:

InChI=1/C14H9NO3/c15-9-11(14(16)17)8-12-6-7-13(18-12)10-4-2-1-3-5-10/h1-8H,(H,16,17)/b11-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.741 kcal/mol

Physical Properties
Molecular Weight: 239.23 g/mol	logS: -4.39381	SlogP: 2.93818	Reactive groups: 0

Topological Properties
Globularity: 0.0376543	Sterimol/B1: 2.6146	Sterimol/B2: 3.04148	Sterimol/B3: 3.35437
Sterimol/B4: 5.77624	Sterimol/L: 14.7041

Surface and Volume Properties
Accessible surface: 459.182	Positive charged surface: 238.872	Negative charged surface: 220.31	Volume: 224.625
Hydrophobic surface: 304.426	Hydrophilic surface: 154.756

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02650411
PUBCHEM-ZINC00284886