MMsINC Database Search


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MMsINC code: MMs00588823

Type: Neutral
Formula: C₁₇H₁₄O₄

SMILES:

O1c2c(cc(O)cc2)C(=O)C=C1c1ccc(OCC)cc1

InChI:

InChI=1/C17H14O4/c1-2-20-13-6-3-11(4-7-13)17-10-15(19)14-9-12(18)5-8-16(14)21-17/h3-10,18H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.179 kcal/mol

Physical Properties
Molecular Weight: 282.295 g/mol	logS: -4.56413	SlogP: 3.4071	Reactive groups: 1

Topological Properties
Globularity: 0.00551679	Sterimol/B1: 2.37679	Sterimol/B2: 2.38915	Sterimol/B3: 3.92092
Sterimol/B4: 4.99358	Sterimol/L: 18.0696

Surface and Volume Properties
Accessible surface: 525.792	Positive charged surface: 305.267	Negative charged surface: 220.525	Volume: 265.625
Hydrophobic surface: 399.19	Hydrophilic surface: 126.602

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.