MMsINC Database Search


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MMsINC code: MMs02791433

Type: Neutral
Formula: C₁₅H₁₁NO₂

SMILES:

OC(=O)Cc1cc(ccc1)-c1ccccc1C#N

InChI:

InChI=1/C15H11NO2/c16-10-13-5-1-2-7-14(13)12-6-3-4-11(8-12)9-15(17)18/h1-8H,9H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7612 kcal/mol

Physical Properties
Molecular Weight: 237.258 g/mol	logS: -4.19306	SlogP: 2.85235	Reactive groups: 0

Topological Properties
Globularity: 0.125407	Sterimol/B1: 3.00197	Sterimol/B2: 3.26791	Sterimol/B3: 3.71099
Sterimol/B4: 5.81535	Sterimol/L: 13.3249

Surface and Volume Properties
Accessible surface: 462.236	Positive charged surface: 249.053	Negative charged surface: 208.748	Volume: 232.375
Hydrophobic surface: 305.021	Hydrophilic surface: 157.215

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

MMs02791434
PUBCHEM-ZINC01256812