MMsINC Database Search


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MMsINC code: MMs02357084

Type: Neutral
Formula: C₁₁H₁₁NO₃

SMILES:

O(C)c1ccc(cc1)C(=O)NOCC#C

InChI:

InChI=1/C11H11NO3/c1-3-8-15-12-11(13)9-4-6-10(14-2)7-5-9/h1,4-7H,8H2,2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.678 kcal/mol

Physical Properties
Molecular Weight: 205.213 g/mol	logS: -2.7546	SlogP: 0.989808	Reactive groups: 0

Topological Properties
Globularity: 0.00866857	Sterimol/B1: 1.98505	Sterimol/B2: 2.37465	Sterimol/B3: 2.3762
Sterimol/B4: 5.63353	Sterimol/L: 16.6402

Surface and Volume Properties
Accessible surface: 446.759	Positive charged surface: 250.773	Negative charged surface: 195.986	Volume: 200.75
Hydrophobic surface: 343.337	Hydrophilic surface: 103.422

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.