MMsINC Database Search


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MMsINC code: MMs01973156

Type: Neutral
Formula: C₁₇H₁₄O₅

SMILES:

O1C=C(Oc2ccc(OC)cc2)C(=O)c2c1c(C)c(O)cc2

InChI:

InChI=1/C17H14O5/c1-10-14(18)8-7-13-16(19)15(9-21-17(10)13)22-12-5-3-11(20-2)4-6-12/h3-9,18H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2155 kcal/mol

Physical Properties
Molecular Weight: 298.294 g/mol	logS: -4.14943	SlogP: 3.20472	Reactive groups: 1

Topological Properties
Globularity: 0.0521989	Sterimol/B1: 1.97784	Sterimol/B2: 3.56399	Sterimol/B3: 3.94778
Sterimol/B4: 7.46571	Sterimol/L: 16.4968

Surface and Volume Properties
Accessible surface: 525.478	Positive charged surface: 330.735	Negative charged surface: 194.743	Volume: 273
Hydrophobic surface: 428.392	Hydrophilic surface: 97.086

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.