MMsINC Database Search


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MMsINC code: MMs01284117

Type: Neutral
Formula: C₂₀H₁₇NO₇

SMILES:

O1c2cc(NC(=O)COC(=O)Cc3c4c(oc3)cc(OC)cc4)ccc2OC1

InChI:

InChI=1/C20H17NO7/c1-24-14-3-4-15-12(9-25-17(15)8-14)6-20(23)26-10-19(22)21-13-2-5-16-18(7-13)28-11-27-16/h2-5,7-9H,6,10-11H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.55 kcal/mol

Physical Properties
Molecular Weight: 383.356 g/mol	logS: -5.27532	SlogP: 2.89447	Reactive groups: 1

Topological Properties
Globularity: 0.0314674	Sterimol/B1: 1.99464	Sterimol/B2: 3.38474	Sterimol/B3: 4.29342
Sterimol/B4: 8.09297	Sterimol/L: 22.0317

Surface and Volume Properties
Accessible surface: 661.162	Positive charged surface: 436.151	Negative charged surface: 221.175	Volume: 340.25
Hydrophobic surface: 501.781	Hydrophilic surface: 159.381

Pharmacophoric Properties
Hydrogen bond donors: 1	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.