MMsINC Database Search


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MMsINC code: MMs00861309

Type: Neutral
Formula: C₂₀H₁₅NO₇

SMILES:

O1C(=Cc2c(cccc2)C1=O)C(=O)Nc1cc(ccc1C(OC)=O)C(OC)=O

InChI:

InChI=1/C20H15NO7/c1-26-18(23)12-7-8-14(19(24)27-2)15(9-12)21-17(22)16-10-11-5-3-4-6-13(11)20(25)28-16/h3-10H,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.813 kcal/mol

Physical Properties
Molecular Weight: 381.34 g/mol	logS: -5.54048	SlogP: 2.4098	Reactive groups: 0

Topological Properties
Globularity: 0.0141764	Sterimol/B1: 2.16277	Sterimol/B2: 2.6	Sterimol/B3: 2.65749
Sterimol/B4: 10.9748	Sterimol/L: 18.4951

Surface and Volume Properties
Accessible surface: 631.962	Positive charged surface: 409.292	Negative charged surface: 222.67	Volume: 335.125
Hydrophobic surface: 479.231	Hydrophilic surface: 152.731

Pharmacophoric Properties
Hydrogen bond donors: 1	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.