MMsINC Database Search


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MMsINC code: MMs01744232

Type: Neutral
Formula: C₁₇H₁₄O₅

SMILES:

O1C=C(Oc2ccc(cc2)CC)C(=O)c2c1cc(O)cc2O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7434 kcal/mol

Physical Properties
Molecular Weight: 298.294 g/mol	logS: -4.56577	SlogP: 3.15567	Reactive groups: 1

Topological Properties
Globularity: 0.0422521	Sterimol/B1: 3.57573	Sterimol/B2: 3.72664	Sterimol/B3: 4.30511
Sterimol/B4: 4.35459	Sterimol/L: 17.1294

Surface and Volume Properties
Accessible surface: 523.357	Positive charged surface: 311.765	Negative charged surface: 211.592	Volume: 271.625
Hydrophobic surface: 369.976	Hydrophilic surface: 153.381

Pharmacophoric Properties
Hydrogen bond donors: 2	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.