MMsINC Database Search


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MMsINC code: MMs02855007

Type: Neutral
Formula: C₉H₇NO₂

SMILES:

OC(=O)C(C#N)c1ccccc1

InChI:

InChI=1/C9H7NO2/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8H,(H,11,12)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5315 kcal/mol

Physical Properties
Molecular Weight: 161.16 g/mol	logS: -1.66768	SlogP: 1.37838	Reactive groups: 0

Topological Properties
Globularity: 0.173848	Sterimol/B1: 3.1472	Sterimol/B2: 3.5326	Sterimol/B3: 4.10689
Sterimol/B4: 4.79061	Sterimol/L: 10.5905

Surface and Volume Properties
Accessible surface: 345.856	Positive charged surface: 170.952	Negative charged surface: 174.904	Volume: 152.5
Hydrophobic surface: 190.81	Hydrophilic surface: 155.046

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02855008
PUBCHEM-ZINC02019380