MMsINC Database Search


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MMsINC code: MMs02396545

Type: Neutral
Formula: C₁₉H₁₄O₆

SMILES:

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

InChI:

InChI=1/C19H14O6/c1-9-7-13-17(15(8-9)25-11(3)21)19(23)16-12(18(13)22)5-4-6-14(16)24-10(2)20/h4-8H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2046 kcal/mol

Physical Properties
Molecular Weight: 338.315 g/mol	logS: -5.06596	SlogP: 2.62102	Reactive groups: 0

Topological Properties
Globularity: 0.0394897	Sterimol/B1: 2.95318	Sterimol/B2: 3.25861	Sterimol/B3: 5.83502
Sterimol/B4: 6.62683	Sterimol/L: 13.3833

Surface and Volume Properties
Accessible surface: 530.171	Positive charged surface: 289.711	Negative charged surface: 240.46	Volume: 302
Hydrophobic surface: 410.057	Hydrophilic surface: 120.114

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.