MMsINC Database Search


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MMsINC code: MMs02367341

Type: Neutral
Formula: C₁₄H₁₁NO₄

SMILES:

Oc1ccc(O)cc1-c1[nH]c2c(c1)c(O)ccc2O

InChI:

InChI=1/C14H11NO4/c16-7-1-2-11(17)8(5-7)10-6-9-12(18)3-4-13(19)14(9)15-10/h1-6,15-19H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7795 kcal/mol

Physical Properties
Molecular Weight: 257.245 g/mol	logS: -2.62216	SlogP: 2.6573	Reactive groups: 0

Topological Properties
Globularity: 0.0526874	Sterimol/B1: 3.10589	Sterimol/B2: 3.19811	Sterimol/B3: 4.17056
Sterimol/B4: 4.78298	Sterimol/L: 13.7921

Surface and Volume Properties
Accessible surface: 464.086	Positive charged surface: 278.346	Negative charged surface: 179.704	Volume: 228.625
Hydrophobic surface: 260.72	Hydrophilic surface: 203.366

Pharmacophoric Properties
Hydrogen bond donors: 5	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.