MMsINC Database Search


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MMsINC code: MMs02680876

Type: Neutral
Formula: C₁₁H₁₁NO₃

SMILES:

O(C)c1cc2NC(=O)C(=Cc2cc1)CO

InChI:

InChI=1/C11H11NO3/c1-15-9-3-2-7-4-8(6-13)11(14)12-10(7)5-9/h2-5,13H,6H2,1H3,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4673 kcal/mol

Physical Properties
Molecular Weight: 205.213 g/mol	logS: -2.07262	SlogP: 1.023	Reactive groups: 0

Topological Properties
Globularity: 0.0119909	Sterimol/B1: 2.37443	Sterimol/B2: 2.37557	Sterimol/B3: 3.67188
Sterimol/B4: 4.37026	Sterimol/L: 13.5567

Surface and Volume Properties
Accessible surface: 404.349	Positive charged surface: 279.609	Negative charged surface: 124.74	Volume: 191
Hydrophobic surface: 271.572	Hydrophilic surface: 132.777

Pharmacophoric Properties
Hydrogen bond donors: 2	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.