MMsINC Database Search


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MMsINC code: MMs01372827

Type: Neutral
Formula: C₁₉H₂₂N₂O₅

SMILES:

O(C)c1cc(OC)ccc1NC(=O)CNc1cc(ccc1C)C(OC)=O

InChI:

InChI=1/C19H22N2O5/c1-12-5-6-13(19(23)26-4)9-16(12)20-11-18(22)21-15-8-7-14(24-2)10-17(15)25-3/h5-10,20H,11H2,1-4H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.509 kcal/mol

Physical Properties
Molecular Weight: 358.394 g/mol	logS: -3.82073	SlogP: 2.84942	Reactive groups: 0

Topological Properties
Globularity: 0.0188517	Sterimol/B1: 2.10491	Sterimol/B2: 2.65137	Sterimol/B3: 3.64411
Sterimol/B4: 9.64864	Sterimol/L: 20.2944

Surface and Volume Properties
Accessible surface: 657.988	Positive charged surface: 491.717	Negative charged surface: 166.27	Volume: 342.625
Hydrophobic surface: 551.89	Hydrophilic surface: 106.098

Pharmacophoric Properties
Hydrogen bond donors: 2	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.