MMsINC Database Search


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MMsINC code: MMs01977663

Type: Neutral
Formula: C₁₆H₁₀O₄

SMILES:

O1c2c(cccc2)C(=O)\C(=C\c2ccccc2O)\C1=O

InChI:

InChI=1/C16H10O4/c17-13-7-3-1-5-10(13)9-12-15(18)11-6-2-4-8-14(11)20-16(12)19/h1-9,17H/b12-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0685 kcal/mol

Physical Properties
Molecular Weight: 266.252 g/mol	logS: -4.51789	SlogP: 2.5775	Reactive groups: 1

Topological Properties
Globularity: 0.0209464	Sterimol/B1: 2.09716	Sterimol/B2: 2.55379	Sterimol/B3: 3.92183
Sterimol/B4: 6.23893	Sterimol/L: 14.5561

Surface and Volume Properties
Accessible surface: 465.077	Positive charged surface: 242.503	Negative charged surface: 222.574	Volume: 239
Hydrophobic surface: 341.358	Hydrophilic surface: 123.719

Pharmacophoric Properties
Hydrogen bond donors: 1	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.