MMsINC Database Search


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MMsINC code: MMs00052587

Type: Neutral
Formula: C₈H₇NO

SMILES:

Oc1c2[nH]ccc2ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.4077 kcal/mol

Physical Properties
Molecular Weight: 133.15 g/mol	logS: -1.31283	SlogP: 1.8735	Reactive groups: 0

Topological Properties
Globularity: 0.00888233	Sterimol/B1: 2.15665	Sterimol/B2: 2.21349	Sterimol/B3: 3.04558
Sterimol/B4: 5.36838	Sterimol/L: 9.63032

Surface and Volume Properties
Accessible surface: 310.281	Positive charged surface: 169.876	Negative charged surface: 134.02	Volume: 130.125
Hydrophobic surface: 211.3	Hydrophilic surface: 98.981

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.