MMsINC Database Search


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MMsINC code: MMs03092046

Type: Neutral
Formula: C₂₁H₁₆O₈

SMILES:

O(C(=O)C)c1c2c(cc(c1)COC(=O)C)C(=O)c1c(C2=O)c(OC(=O)C)ccc1

InChI:

InChI=1/C21H16O8/c1-10(22)27-9-13-7-15-19(17(8-13)29-12(3)24)21(26)18-14(20(15)25)5-4-6-16(18)28-11(2)23/h4-8H,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5387 kcal/mol

Physical Properties
Molecular Weight: 396.351 g/mol	logS: -4.98113	SlogP: 2.6421	Reactive groups: 0

Topological Properties
Globularity: 0.074458	Sterimol/B1: 2.23537	Sterimol/B2: 5.07728	Sterimol/B3: 6.19301
Sterimol/B4: 6.3385	Sterimol/L: 16.2722

Surface and Volume Properties
Accessible surface: 617.731	Positive charged surface: 343.741	Negative charged surface: 273.991	Volume: 348.125
Hydrophobic surface: 441.866	Hydrophilic surface: 175.865

Pharmacophoric Properties
Hydrogen bond donors: 0	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.