MMsINC Database Search


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MMsINC code: MMs03267651

Type: Neutral
Formula: C₉H₉NO₂

SMILES:

O(CCC#N)c1cc(O)ccc1

InChI:

InChI=1/C9H9NO2/c10-5-2-6-12-9-4-1-3-8(11)7-9/h1,3-4,7,11H,2,6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.1429 kcal/mol

Physical Properties
Molecular Weight: 163.176 g/mol	logS: -1.3326	SlogP: 1.68468	Reactive groups: 0

Topological Properties
Globularity: 0.0223976	Sterimol/B1: 2.39626	Sterimol/B2: 2.41614	Sterimol/B3: 2.55638
Sterimol/B4: 5.30751	Sterimol/L: 12.8673

Surface and Volume Properties
Accessible surface: 374.261	Positive charged surface: 229.825	Negative charged surface: 144.436	Volume: 161.125
Hydrophobic surface: 234.457	Hydrophilic surface: 139.804

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.