MMsINC Database Search


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MMsINC code: MMs02742057

Type: Neutral
Formula: C₁₇H₁₄O₅

SMILES:

O1C=C(C(=O)c2c1cc(OC)cc2)c1cc(OC)c(O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0402 kcal/mol

Physical Properties
Molecular Weight: 298.294 g/mol	logS: -3.99809	SlogP: 3.0256	Reactive groups: 1

Topological Properties
Globularity: 0.0350801	Sterimol/B1: 2.80509	Sterimol/B2: 3.50196	Sterimol/B3: 4.25629
Sterimol/B4: 4.80177	Sterimol/L: 16.9571

Surface and Volume Properties
Accessible surface: 525.592	Positive charged surface: 346.943	Negative charged surface: 178.649	Volume: 271.5
Hydrophobic surface: 426.993	Hydrophilic surface: 98.599

Pharmacophoric Properties
Hydrogen bond donors: 1	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.