MMsINC Database Search


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MMsINC code: MMs02014285

Type: Neutral
Formula: C₂₀H₁₇NO₄

SMILES:

O(C)c1c2c(ccc1)c(NC(=O)c1ccc(cc1)C(OC)=O)ccc2

InChI:

InChI=1/C20H17NO4/c1-24-18-8-4-5-15-16(18)6-3-7-17(15)21-19(22)13-9-11-14(12-10-13)20(23)25-2/h3-12H,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.284 kcal/mol

Physical Properties
Molecular Weight: 335.359 g/mol	logS: -5.66486	SlogP: 3.8873	Reactive groups: 0

Topological Properties
Globularity: 0.0120819	Sterimol/B1: 2.43675	Sterimol/B2: 2.94777	Sterimol/B3: 3.51071
Sterimol/B4: 6.48745	Sterimol/L: 19.6962

Surface and Volume Properties
Accessible surface: 596.072	Positive charged surface: 377.601	Negative charged surface: 206.989	Volume: 317.25
Hydrophobic surface: 518.934	Hydrophilic surface: 77.138

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.