MMsINC Database Search


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MMsINC code: MMs01738343

Type: Neutral
Formula: C₁₇H₁₂O₅

SMILES:

O\1c2c(ccc(O)c2)C(=O)/C/1=C/c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C17H12O5/c1-21-17(20)11-4-2-10(3-5-11)8-15-16(19)13-7-6-12(18)9-14(13)22-15/h2-9,18H,1H3/b15-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.316 kcal/mol

Physical Properties
Molecular Weight: 296.278 g/mol	logS: -4.56827	SlogP: 2.795	Reactive groups: 1

Topological Properties
Globularity: 0.0040526	Sterimol/B1: 2.3287	Sterimol/B2: 2.41484	Sterimol/B3: 3.67059
Sterimol/B4: 5.89429	Sterimol/L: 17.6428

Surface and Volume Properties
Accessible surface: 532.16	Positive charged surface: 320.158	Negative charged surface: 212.003	Volume: 267.625
Hydrophobic surface: 394.955	Hydrophilic surface: 137.205

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.