MMsINC Database Search


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MMsINC code: MMs02172454

Type: Neutral
Formula: C₁₇H₁₄O₅

SMILES:

O1c2c(ccc(OC)c2)C(=O)c2cc(ccc12)CC(OC)=O

InChI:

InChI=1/C17H14O5/c1-20-11-4-5-12-15(9-11)22-14-6-3-10(8-16(18)21-2)7-13(14)17(12)19/h3-7,9H,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2821 kcal/mol

Physical Properties
Molecular Weight: 298.294 g/mol	logS: -4.50022	SlogP: 2.74737	Reactive groups: 1

Topological Properties
Globularity: 0.0563161	Sterimol/B1: 2.88108	Sterimol/B2: 3.3431	Sterimol/B3: 4.566
Sterimol/B4: 5.20473	Sterimol/L: 18.0944

Surface and Volume Properties
Accessible surface: 534.599	Positive charged surface: 374.507	Negative charged surface: 160.092	Volume: 270.625
Hydrophobic surface: 446.323	Hydrophilic surface: 88.276

Pharmacophoric Properties
Hydrogen bond donors: 0	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.