MMsINC Database Search


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MMsINC code: MMs02212898

Type: Neutral
Formula: C₁₇H₉NO₃

SMILES:

O1c2c3-c4c(cccc4)C(=O)c4nccc(c34)cc2OC1

InChI:

InChI=1/C17H9NO3/c19-16-11-4-2-1-3-10(11)14-13-9(5-6-18-15(13)16)7-12-17(14)21-8-20-12/h1-7H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2187 kcal/mol

Physical Properties
Molecular Weight: 275.263 g/mol	logS: -4.96633	SlogP: 3.1749	Reactive groups: 0

Topological Properties
Globularity: 0.00966797	Sterimol/B1: 2.1823	Sterimol/B2: 2.81728	Sterimol/B3: 5.40437
Sterimol/B4: 6.11602	Sterimol/L: 12.4775

Surface and Volume Properties
Accessible surface: 446.25	Positive charged surface: 260.907	Negative charged surface: 163.2	Volume: 242.375
Hydrophobic surface: 343.016	Hydrophilic surface: 103.234

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.