MMsINC Database Search


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MMsINC code: MMs00783550

Type: Neutral
Formula: C₂₀H₁₉NO₅

SMILES:

O1c2c(C=C(C(=O)NC(C)c3cc(OC)c(OC)cc3)C1=O)cccc2

InChI:

InChI=1/C20H19NO5/c1-12(13-8-9-17(24-2)18(11-13)25-3)21-19(22)15-10-14-6-4-5-7-16(14)26-20(15)23/h4-12H,1-3H3,(H,21,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1797 kcal/mol

Physical Properties
Molecular Weight: 353.374 g/mol	logS: -5.14903	SlogP: 2.9791	Reactive groups: 0

Topological Properties
Globularity: 0.0569313	Sterimol/B1: 2.15539	Sterimol/B2: 2.35484	Sterimol/B3: 5.99217
Sterimol/B4: 7.1172	Sterimol/L: 17.6002

Surface and Volume Properties
Accessible surface: 613.29	Positive charged surface: 404.142	Negative charged surface: 209.148	Volume: 331.75
Hydrophobic surface: 493.351	Hydrophilic surface: 119.939

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.