MMsINC Database Search


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MMsINC code: MMs01959885

Type: Neutral
Formula: C₂₀H₁₉NO₅

SMILES:

O1c2cc(OC(C(=O)NCC(O)c3ccccc3)C)ccc2C=CC1=O

InChI:

InChI=1/C20H19NO5/c1-13(20(24)21-12-17(22)14-5-3-2-4-6-14)25-16-9-7-15-8-10-19(23)26-18(15)11-16/h2-11,13,17,22H,12H2,1H3,(H,21,24)/t13-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.39 kcal/mol

Physical Properties
Molecular Weight: 353.374 g/mol	logS: -4.88652	SlogP: 2.3314	Reactive groups: 0

Topological Properties
Globularity: 0.0503791	Sterimol/B1: 2.20308	Sterimol/B2: 4.68363	Sterimol/B3: 4.95384
Sterimol/B4: 6.04309	Sterimol/L: 20.3683

Surface and Volume Properties
Accessible surface: 621.862	Positive charged surface: 344.28	Negative charged surface: 277.582	Volume: 330.375
Hydrophobic surface: 451.497	Hydrophilic surface: 170.365

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.