MMsINC Database Search


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MMsINC code: MMs03090936

Type: Neutral
Formula: C₁₅H₁₂O₅

SMILES:

O1c2c(ccc(O)c2)C(=O)C(O)C1c1ccc(O)cc1

InChI:

InChI=1/C15H12O5/c16-9-3-1-8(2-4-9)15-14(19)13(18)11-6-5-10(17)7-12(11)20-15/h1-7,14-17,19H/t14-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7845 kcal/mol

Physical Properties
Molecular Weight: 272.256 g/mol	logS: -2.73047	SlogP: 1.8706	Reactive groups: 0

Topological Properties
Globularity: 0.0634686	Sterimol/B1: 2.27693	Sterimol/B2: 4.32023	Sterimol/B3: 4.41099
Sterimol/B4: 4.54939	Sterimol/L: 14.6807

Surface and Volume Properties
Accessible surface: 474.638	Positive charged surface: 282.301	Negative charged surface: 192.337	Volume: 241.125
Hydrophobic surface: 294.101	Hydrophilic surface: 180.537

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.