MMsINC Database Search


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MMsINC code: MMs03932746

Type: Neutral
Formula: C₁₁H₁₁NO₃

SMILES:

O(C)c1c2N(C)C(=O)C=C(O)c2ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0413 kcal/mol

Physical Properties
Molecular Weight: 205.213 g/mol	logS: -1.83366	SlogP: 1.5705	Reactive groups: 0

Topological Properties
Globularity: 0.0210884	Sterimol/B1: 2.37686	Sterimol/B2: 2.3808	Sterimol/B3: 2.46643
Sterimol/B4: 7.58146	Sterimol/L: 11.4051

Surface and Volume Properties
Accessible surface: 384.347	Positive charged surface: 271.363	Negative charged surface: 112.984	Volume: 189.125
Hydrophobic surface: 299.138	Hydrophilic surface: 85.209

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.