MMsINC Database Search


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MMsINC code: MMs03364101

Type: Neutral
Formula: C₁₄H₁₂O₅

SMILES:

O(C)c1cc(O)c(cc1)C(=O)c1ccc(O)cc1O

InChI:

InChI=1/C14H12O5/c1-19-9-3-5-11(13(17)7-9)14(18)10-4-2-8(15)6-12(10)16/h2-7,15-17H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.719 kcal/mol

Physical Properties
Molecular Weight: 260.245 g/mol	logS: -2.42222	SlogP: 2.043	Reactive groups: 0

Topological Properties
Globularity: 0.101145	Sterimol/B1: 3.34719	Sterimol/B2: 3.39454	Sterimol/B3: 4.29426
Sterimol/B4: 4.98051	Sterimol/L: 14.6175

Surface and Volume Properties
Accessible surface: 469.843	Positive charged surface: 302.7	Negative charged surface: 167.143	Volume: 232.125
Hydrophobic surface: 297.56	Hydrophilic surface: 172.283

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.