MMsINC Database Search


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MMsINC code: MMs01978463

Type: Neutral
Formula: C₁₀H₉NO₃

SMILES:

Oc1cc(N2C(=O)CCC2=O)ccc1

InChI:

InChI=1/C10H9NO3/c12-8-3-1-2-7(6-8)11-9(13)4-5-10(11)14/h1-3,6,12H,4-5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9898 kcal/mol

Physical Properties
Molecular Weight: 191.186 g/mol	logS: -1.41902	SlogP: 1.0456	Reactive groups: 0

Topological Properties
Globularity: 0.0927986	Sterimol/B1: 2.41256	Sterimol/B2: 3.00959	Sterimol/B3: 3.83674
Sterimol/B4: 5.19708	Sterimol/L: 11.0009

Surface and Volume Properties
Accessible surface: 376.331	Positive charged surface: 211.818	Negative charged surface: 164.513	Volume: 173.5
Hydrophobic surface: 245.835	Hydrophilic surface: 130.496

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.