MMsINC Database Search


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MMsINC code: MMs03263225

Type: Neutral
Formula: C₈H₉NO₂

SMILES:

O1Cc2c(C1)c[nH+]c(C)c2[O-]

InChI:

InChI=1/C8H9NO2/c1-5-8(10)7-4-11-3-6(7)2-9-5/h2,10H,3-4H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7769 kcal/mol

Physical Properties
Molecular Weight: 151.165 g/mol	logS: -0.55284	SlogP: 1.51592	Reactive groups: 0

Topological Properties
Globularity: 0.0475157	Sterimol/B1: 2.23007	Sterimol/B2: 2.51434	Sterimol/B3: 4.12633
Sterimol/B4: 4.49981	Sterimol/L: 9.89194

Surface and Volume Properties
Accessible surface: 324.877	Positive charged surface: 232.488	Negative charged surface: 92.3892	Volume: 141
Hydrophobic surface: 199.948	Hydrophilic surface: 124.929

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 1	Basic groups: 1
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.