MMsINC Database Search


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MMsINC code: MMs02741693

Type: Neutral
Formula: C₈H₇NO₂

SMILES:

Oc1c2c([nH]c1O)cccc2

InChI:

InChI=1/C8H7NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4,9-11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1598 kcal/mol

Physical Properties
Molecular Weight: 149.149 g/mol	logS: -1.26214	SlogP: 1.5791	Reactive groups: 0

Topological Properties
Globularity: 0.0116354	Sterimol/B1: 2.15711	Sterimol/B2: 2.3321	Sterimol/B3: 3.08471
Sterimol/B4: 4.78355	Sterimol/L: 10.1808

Surface and Volume Properties
Accessible surface: 324.766	Positive charged surface: 177.581	Negative charged surface: 141.342	Volume: 137.375
Hydrophobic surface: 198.994	Hydrophilic surface: 125.772

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