MMsINC Database Search


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MMsINC code: MMs00606151

Type: Neutral
Formula: C₁₆H₁₀O₃

SMILES:

OC=1c2c(cccc2)C(=O)C=1C(=O)c1ccccc1

InChI:

InChI=1/C16H10O3/c17-14(10-6-2-1-3-7-10)13-15(18)11-8-4-5-9-12(11)16(13)19/h1-9,18H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5413 kcal/mol

Physical Properties
Molecular Weight: 250.253 g/mol	logS: -4.10093	SlogP: 3.0349	Reactive groups: 1

Topological Properties
Globularity: 0.0761256	Sterimol/B1: 2.41583	Sterimol/B2: 2.7088	Sterimol/B3: 4.29864
Sterimol/B4: 5.46088	Sterimol/L: 14.2492

Surface and Volume Properties
Accessible surface: 452.554	Positive charged surface: 227.788	Negative charged surface: 224.766	Volume: 234.125
Hydrophobic surface: 348.112	Hydrophilic surface: 104.442

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.