MMsINC Database Search


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MMsINC code: MMs01301080

Type: Neutral
Formula: C₁₇H₁₃NO₃

SMILES:

Oc1cc2c(cc1C(=O)Nc1ccc(O)cc1)cccc2

InChI:

InChI=1/C17H13NO3/c19-14-7-5-13(6-8-14)18-17(21)15-9-11-3-1-2-4-12(11)10-16(15)20/h1-10,19-20H,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8582 kcal/mol

Physical Properties
Molecular Weight: 279.295 g/mol	logS: -4.50885	SlogP: 3.5033	Reactive groups: 0

Topological Properties
Globularity: 0.0106431	Sterimol/B1: 2.30465	Sterimol/B2: 2.42127	Sterimol/B3: 2.90886
Sterimol/B4: 6.6816	Sterimol/L: 16.8642

Surface and Volume Properties
Accessible surface: 511.532	Positive charged surface: 281.467	Negative charged surface: 218.993	Volume: 262
Hydrophobic surface: 387.103	Hydrophilic surface: 124.429

Pharmacophoric Properties
Hydrogen bond donors: 3	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.