MMsINC Database Search


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MMsINC code: MMs02367343

Type: Neutral
Formula: C₁₄H₁₁NO₄

SMILES:

Oc1cc(ccc1O)-c1[nH]c2c(c1)c(O)ccc2O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1354 kcal/mol

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

Topological Properties
Globularity: 0.00669613	Sterimol/B1: 2.20772	Sterimol/B2: 2.3631	Sterimol/B3: 3.02375
Sterimol/B4: 6.03008	Sterimol/L: 14.4279

Surface and Volume Properties
Accessible surface: 462.447	Positive charged surface: 263.623	Negative charged surface: 193.012	Volume: 227.375
Hydrophobic surface: 248.752	Hydrophilic surface: 213.695

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.