MMsINC Database Search


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MMsINC code: MMs01980485

Type: Neutral
Formula: C₁₈H₁₀O₅

SMILES:

O\1c2c(ccc(O)c2)C(=O)/C/1=C/C1=COc2c(cccc2)C1=O

InChI:

InChI=1/C18H10O5/c19-11-5-6-13-15(8-11)23-16(18(13)21)7-10-9-22-14-4-2-1-3-12(14)17(10)20/h1-9,19H/b16-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.053 kcal/mol

Physical Properties
Molecular Weight: 306.273 g/mol	logS: -5.31948	SlogP: 3.0104	Reactive groups: 1

Topological Properties
Globularity: 0.00568348	Sterimol/B1: 2.097	Sterimol/B2: 2.89218	Sterimol/B3: 4.28572
Sterimol/B4: 5.02063	Sterimol/L: 16.6872

Surface and Volume Properties
Accessible surface: 513.966	Positive charged surface: 261.815	Negative charged surface: 252.151	Volume: 270.25
Hydrophobic surface: 379.402	Hydrophilic surface: 134.564

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.