MMsINC Database Search


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MMsINC code: MMs02386534

Type: Neutral
Formula: C₉H₉NO₂

SMILES:

Oc1cc2CC(N)C(=O)c2cc1

InChI:

InChI=1/C9H9NO2/c10-8-4-5-3-6(11)1-2-7(5)9(8)12/h1-3,8,11H,4,10H2/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7847 kcal/mol

Physical Properties
Molecular Weight: 163.176 g/mol	logS: -1.20307	SlogP: 0.45827	Reactive groups: 0

Topological Properties
Globularity: 0.0553073	Sterimol/B1: 2.71839	Sterimol/B2: 2.86091	Sterimol/B3: 3.1679
Sterimol/B4: 4.72126	Sterimol/L: 10.6679

Surface and Volume Properties
Accessible surface: 345.764	Positive charged surface: 216.601	Negative charged surface: 129.162	Volume: 154.25
Hydrophobic surface: 188.855	Hydrophilic surface: 156.909

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