MMsINC Database Search


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MMsINC code: MMs01761337

Type: Neutral
Formula: C₁₉H₁₄O₄

SMILES:

O1c2c(C=C(\C=C/3\Oc4c(ccc(O)c4)C\3=O)C1C)cccc2

InChI:

InChI=1/C19H14O4/c1-11-13(8-12-4-2-3-5-16(12)22-11)9-18-19(21)15-7-6-14(20)10-17(15)23-18/h2-11,20H,1H3/b18-9+/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.76 kcal/mol

Physical Properties
Molecular Weight: 306.317 g/mol	logS: -5.22838	SlogP: 3.7157	Reactive groups: 1

Topological Properties
Globularity: 0.0561751	Sterimol/B1: 2.25799	Sterimol/B2: 3.47173	Sterimol/B3: 3.57449
Sterimol/B4: 7.18218	Sterimol/L: 16.3072

Surface and Volume Properties
Accessible surface: 532.651	Positive charged surface: 317.089	Negative charged surface: 215.562	Volume: 284.75
Hydrophobic surface: 424.91	Hydrophilic surface: 107.741

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.