MMsINC Database Search


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MMsINC code: MMs03522527

Type: Neutral
Formula: C₁₃H₁₀O₄

SMILES:

O1c2c(cc3c(occ3)c2OC)C(=CC1=O)C

InChI:

InChI=1/C13H10O4/c1-7-5-10(14)17-12-9(7)6-8-3-4-16-11(8)13(12)15-2/h3-6H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6434 kcal/mol

Physical Properties
Molecular Weight: 230.219 g/mol	logS: -4.59711	SlogP: 2.7637	Reactive groups: 0

Topological Properties
Globularity: 0.0355209	Sterimol/B1: 2.42795	Sterimol/B2: 2.82556	Sterimol/B3: 3.64428
Sterimol/B4: 6.60746	Sterimol/L: 11.5081

Surface and Volume Properties
Accessible surface: 419.857	Positive charged surface: 242.882	Negative charged surface: 171.131	Volume: 207.875
Hydrophobic surface: 340.825	Hydrophilic surface: 79.032

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.