MMsINC Database Search


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MMsINC code: MMs02405703

Type: Neutral
Formula: C₁₄H₈O₅

SMILES:

Oc1c2c(C(=O)c3c(C2=O)c(O)ccc3)c(O)cc1

InChI:

InChI=1/C14H8O5/c15-7-3-1-2-6-10(7)14(19)12-9(17)5-4-8(16)11(12)13(6)18/h1-5,15-17H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8359 kcal/mol

Physical Properties
Molecular Weight: 256.213 g/mol	logS: -2.79915	SlogP: 1.5788	Reactive groups: 0

Topological Properties
Globularity: 0.0130354	Sterimol/B1: 2.14854	Sterimol/B2: 2.70955	Sterimol/B3: 3.43739
Sterimol/B4: 5.67315	Sterimol/L: 12.3319

Surface and Volume Properties
Accessible surface: 420.757	Positive charged surface: 245.711	Negative charged surface: 175.046	Volume: 215
Hydrophobic surface: 235.623	Hydrophilic surface: 185.134

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.