MMsINC Database Search


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MMsINC code: MMs03320456

Type: Neutral
Formula: C₁₄H₁₂O₇

SMILES:

OC1C(O)c2c(CC1O)c(O)c1c(C(=O)C=CC1=O)c2O

InChI:

InChI=1/C14H12O7/c15-5-1-2-6(16)10-9(5)11(18)4-3-7(17)12(19)14(21)8(4)13(10)20/h1-2,7,12,14,17-21H,3H2/t7-,12-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0497 kcal/mol

Physical Properties
Molecular Weight: 292.243 g/mol	logS: -1.47527	SlogP: -0.56023	Reactive groups: 1

Topological Properties
Globularity: 0.0534272	Sterimol/B1: 3.08739	Sterimol/B2: 3.13575	Sterimol/B3: 3.29179
Sterimol/B4: 6.09602	Sterimol/L: 12.8931

Surface and Volume Properties
Accessible surface: 445.162	Positive charged surface: 287.476	Negative charged surface: 157.686	Volume: 237.625
Hydrophobic surface: 188.226	Hydrophilic surface: 256.936

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.