MMsINC Database Search


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MMsINC code: MMs00473675

Type: Neutral
Formula: C₇H₉NO

SMILES:

OC(C)c1ncccc1

InChI:

InChI=1/C7H9NO/c1-6(9)7-4-2-3-5-8-7/h2-6,9H,1H3/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.2971 kcal/mol

Physical Properties
Molecular Weight: 123.155 g/mol	logS: -0.37789	SlogP: 1.2304	Reactive groups: 0

Topological Properties
Globularity: 0.0714975	Sterimol/B1: 2.5158	Sterimol/B2: 2.92813	Sterimol/B3: 3.46271
Sterimol/B4: 4.43438	Sterimol/L: 10.0019

Surface and Volume Properties
Accessible surface: 307.284	Positive charged surface: 213.8	Negative charged surface: 93.4846	Volume: 128.125
Hydrophobic surface: 237.078	Hydrophilic surface: 70.206

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.