MMsINC Database Search


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MMsINC code: MMs01431115

Type: Neutral
Formula: C₂₁H₁₉NO₇

SMILES:

o1cc(c2c1cc(OC)cc2)CC(OCC(=O)Nc1ccccc1C(OC)=O)=O

InChI:

InChI=1/C21H19NO7/c1-26-14-7-8-15-13(11-28-18(15)10-14)9-20(24)29-12-19(23)22-17-6-4-3-5-16(17)21(25)27-2/h3-8,10-11H,9,12H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.583 kcal/mol

Physical Properties
Molecular Weight: 397.383 g/mol	logS: -5.70195	SlogP: 2.95237	Reactive groups: 1

Topological Properties
Globularity: 0.0373641	Sterimol/B1: 2.47399	Sterimol/B2: 3.24928	Sterimol/B3: 4.59456
Sterimol/B4: 7.81694	Sterimol/L: 19.673

Surface and Volume Properties
Accessible surface: 694.456	Positive charged surface: 462.374	Negative charged surface: 227.971	Volume: 359.75
Hydrophobic surface: 570.808	Hydrophilic surface: 123.648

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.