MMsINC Database Search


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MMsINC code: MMs00465448

Type: Neutral
Formula: C₁₆H₁₁NO₃

SMILES:

OC=1c2c3n(c4c(c3ccc2O)cccc4)C(=O)C=1C

InChI:

InChI=1/C16H11NO3/c1-8-15(19)13-12(18)7-6-10-9-4-2-3-5-11(9)17(14(10)13)16(8)20/h2-7,18-19H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0791 kcal/mol

Physical Properties
Molecular Weight: 265.268 g/mol	logS: -3.76008	SlogP: 3.4429	Reactive groups: 0

Topological Properties
Globularity: 0.00901045	Sterimol/B1: 2.16002	Sterimol/B2: 2.34425	Sterimol/B3: 2.5095
Sterimol/B4: 8.26747	Sterimol/L: 12.6332

Surface and Volume Properties
Accessible surface: 444.252	Positive charged surface: 241.065	Negative charged surface: 192.226	Volume: 238.5
Hydrophobic surface: 341.006	Hydrophilic surface: 103.246

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.