MMsINC Database Search


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MMsINC code: MMs02886640

Type: Neutral
Formula: C₁₆H₁₃NO₃

SMILES:

O1c2c(cc(O)cc2)C(=O)C=C1c1ccc(NC)cc1

InChI:

InChI=1/C16H13NO3/c1-17-11-4-2-10(3-5-11)16-9-14(19)13-8-12(18)6-7-15(13)20-16/h2-9,17-18H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5812 kcal/mol

Physical Properties
Molecular Weight: 267.284 g/mol	logS: -3.983	SlogP: 3.0501	Reactive groups: 1

Topological Properties
Globularity: 0.00407486	Sterimol/B1: 2.37342	Sterimol/B2: 2.37646	Sterimol/B3: 4.42412
Sterimol/B4: 4.49265	Sterimol/L: 17.0707

Surface and Volume Properties
Accessible surface: 497.269	Positive charged surface: 306.553	Negative charged surface: 190.716	Volume: 250.75
Hydrophobic surface: 379.167	Hydrophilic surface: 118.102

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.