MMsINC Database Search


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MMsINC code: MMs02313488

Type: Neutral
Formula: C₁₄H₁₄O₇

SMILES:

Oc1c(O)cc(cc1O)\C=C\C=C(C(OC)=O)C(OC)=O

InChI:

InChI=1/C14H14O7/c1-20-13(18)9(14(19)21-2)5-3-4-8-6-10(15)12(17)11(16)7-8/h3-7,15-17H,1-2H3/b4-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0672 kcal/mol

Physical Properties
Molecular Weight: 294.259 g/mol	logS: -2.73706	SlogP: 1.089	Reactive groups: 0

Topological Properties
Globularity: 0.00981879	Sterimol/B1: 2.37411	Sterimol/B2: 2.71758	Sterimol/B3: 2.98014
Sterimol/B4: 6.25571	Sterimol/L: 16.3275

Surface and Volume Properties
Accessible surface: 542.999	Positive charged surface: 380.12	Negative charged surface: 162.879	Volume: 260.75
Hydrophobic surface: 338.339	Hydrophilic surface: 204.66

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.