MMsINC Database Search


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MMsINC code: MMs02855578

Type: Neutral
Formula: C₈H₇NO

SMILES:

Oc1[nH]c2c(c1)cccc2

InChI:

InChI=1/C8H7NO/c10-8-5-6-3-1-2-4-7(6)9-8/h1-5,9-10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.999 kcal/mol

Physical Properties
Molecular Weight: 133.15 g/mol	logS: -1.62409	SlogP: 1.8735	Reactive groups: 0

Topological Properties
Globularity: 0.00718097	Sterimol/B1: 2.097	Sterimol/B2: 2.2952	Sterimol/B3: 3.25953
Sterimol/B4: 4.65505	Sterimol/L: 10.0894

Surface and Volume Properties
Accessible surface: 313.681	Positive charged surface: 164.301	Negative charged surface: 143.537	Volume: 130.25
Hydrophobic surface: 234.385	Hydrophilic surface: 79.296

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.