MMsINC Database Search


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MMsINC code: MMs01789329

Type: Neutral
Formula: C₉H₉NO

SMILES:

Oc1c2c([nH]cc2C)ccc1

InChI:

InChI=1/C9H9NO/c1-6-5-10-7-3-2-4-8(11)9(6)7/h2-5,10-11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.7167 kcal/mol

Physical Properties
Molecular Weight: 147.177 g/mol	logS: -1.4733	SlogP: 2.18192	Reactive groups: 0

Topological Properties
Globularity: 0.0250157	Sterimol/B1: 2.1215	Sterimol/B2: 2.49956	Sterimol/B3: 3.50881
Sterimol/B4: 5.13594	Sterimol/L: 10.2464

Surface and Volume Properties
Accessible surface: 332.713	Positive charged surface: 197.101	Negative charged surface: 129.807	Volume: 147.25
Hydrophobic surface: 244.033	Hydrophilic surface: 88.68

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.