MMsINC Database Search


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MMsINC code: MMs02385920

Type: Neutral
Formula: C₁₄H₈O₇

SMILES:

Oc1c2c(C(=O)c3c(C2=O)c(O)ccc3O)c(O)cc1O

InChI:

InChI=1/C14H8O7/c15-4-1-2-5(16)9-8(4)13(20)10-6(17)3-7(18)12(19)11(10)14(9)21/h1-3,15-19H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8519 kcal/mol

Physical Properties
Molecular Weight: 288.211 g/mol	logS: -2.07525	SlogP: 0.99	Reactive groups: 0

Topological Properties
Globularity: 0.0113932	Sterimol/B1: 2.26752	Sterimol/B2: 2.29371	Sterimol/B3: 4.19292
Sterimol/B4: 5.13297	Sterimol/L: 12.8992

Surface and Volume Properties
Accessible surface: 443.14	Positive charged surface: 280.291	Negative charged surface: 162.849	Volume: 228.25
Hydrophobic surface: 175.54	Hydrophilic surface: 267.6

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	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.