MMsINC Database Search


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MMsINC code: MMs01430000

Type: Neutral
Formula: C₁₉H₂₁NO₅

SMILES:

Oc1cc(O)ccc1C(OCC(=O)Nc1ccc(cc1)C(CC)C)=O

InChI:

InChI=1/C19H21NO5/c1-3-12(2)13-4-6-14(7-5-13)20-18(23)11-25-19(24)16-9-8-15(21)10-17(16)22/h4-10,12,21-22H,3,11H2,1-2H3,(H,20,23)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4169 kcal/mol

Physical Properties
Molecular Weight: 343.379 g/mol	logS: -5.05872	SlogP: 3.4068	Reactive groups: 0

Topological Properties
Globularity: 0.0212713	Sterimol/B1: 2.45673	Sterimol/B2: 2.9145	Sterimol/B3: 4.21811
Sterimol/B4: 5.89995	Sterimol/L: 19.9006

Surface and Volume Properties
Accessible surface: 630.797	Positive charged surface: 405.558	Negative charged surface: 225.239	Volume: 327.125
Hydrophobic surface: 416.638	Hydrophilic surface: 214.159

Pharmacophoric Properties
Hydrogen bond donors: 3	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.