MMsINC Database Search


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MMsINC code: MMs03524272

Type: Neutral
Formula: C₁₅H₁₀O₄

SMILES:

Oc1c2c(ccc1C)C(=O)c1c(cccc1O)C2=O

InChI:

InChI=1/C15H10O4/c1-7-5-6-9-12(13(7)17)15(19)8-3-2-4-10(16)11(8)14(9)18/h2-6,16-17H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4357 kcal/mol

Physical Properties
Molecular Weight: 254.241 g/mol	logS: -3.32157	SlogP: 2.18162	Reactive groups: 0

Topological Properties
Globularity: 0.010225	Sterimol/B1: 2.12881	Sterimol/B2: 2.5137	Sterimol/B3: 3.97201
Sterimol/B4: 4.81984	Sterimol/L: 13.5579

Surface and Volume Properties
Accessible surface: 433.078	Positive charged surface: 250.067	Negative charged surface: 183.01	Volume: 228.25
Hydrophobic surface: 297.138	Hydrophilic surface: 135.94

Pharmacophoric Properties
Hydrogen bond donors: 2	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.