MMsINC Database Search


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MMsINC code: MMs02652317

Type: Neutral
Formula: C₁₂H₁₁NO₃

SMILES:

Oc1cc2c(nc(cc2C(OC)=O)C)cc1

InChI:

InChI=1/C12H11NO3/c1-7-5-10(12(15)16-2)9-6-8(14)3-4-11(9)13-7/h3-6,14H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.754 kcal/mol

Physical Properties
Molecular Weight: 217.224 g/mol	logS: -2.30659	SlogP: 2.03542	Reactive groups: 0

Topological Properties
Globularity: 0.0216742	Sterimol/B1: 2.04345	Sterimol/B2: 2.30011	Sterimol/B3: 2.50339
Sterimol/B4: 8.82436	Sterimol/L: 12.4329

Surface and Volume Properties
Accessible surface: 424.074	Positive charged surface: 282.886	Negative charged surface: 136.145	Volume: 201.875
Hydrophobic surface: 323.766	Hydrophilic surface: 100.308

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.