MMsINC Database Search


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MMsINC code: MMs01976597

Type: Neutral
Formula: C₁₁H₁₁NO₃

SMILES:

Oc1cc2c([nH]c(C)c2C(OC)=O)cc1

InChI:

InChI=1/C11H11NO3/c1-6-10(11(14)15-2)8-5-7(13)3-4-9(8)12-6/h3-5,12-13H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5016 kcal/mol

Physical Properties
Molecular Weight: 205.213 g/mol	logS: -2.00795	SlogP: 1.96852	Reactive groups: 0

Topological Properties
Globularity: 0.0425027	Sterimol/B1: 2.46066	Sterimol/B2: 3.0031	Sterimol/B3: 3.09338
Sterimol/B4: 6.84079	Sterimol/L: 11.8946

Surface and Volume Properties
Accessible surface: 418.321	Positive charged surface: 260.663	Negative charged surface: 152.123	Volume: 192.125
Hydrophobic surface: 303.448	Hydrophilic surface: 114.873

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