MMsINC Database Search


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MMsINC code: MMs02343010

Type: Neutral
Formula: C₁₂H₁₁NO₃

SMILES:

Oc1c2ncccc2c(cc1)COC(=O)C

InChI:

InChI=1/C12H11NO3/c1-8(14)16-7-9-4-5-11(15)12-10(9)3-2-6-13-12/h2-6,15H,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6308 kcal/mol

Physical Properties
Molecular Weight: 217.224 g/mol	logS: -2.00056	SlogP: 2.2699	Reactive groups: 0

Topological Properties
Globularity: 0.0151028	Sterimol/B1: 2.36825	Sterimol/B2: 2.39284	Sterimol/B3: 4.75473
Sterimol/B4: 4.9465	Sterimol/L: 13.5454

Surface and Volume Properties
Accessible surface: 424.343	Positive charged surface: 264.174	Negative charged surface: 154.633	Volume: 202.375
Hydrophobic surface: 312.581	Hydrophilic surface: 111.762

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.