MMsINC Database Search


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MMsINC code: MMs00101997

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

O(CC)c1cc(ccc1OCC(=O)Nc1cc(ccc1C)C)C=O

InChI:

InChI=1/C19H21NO4/c1-4-23-18-10-15(11-21)7-8-17(18)24-12-19(22)20-16-9-13(2)5-6-14(16)3/h5-11H,4,12H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.738 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -4.44978	SlogP: 3.53214	Reactive groups: 1

Topological Properties
Globularity: 0.0228593	Sterimol/B1: 2.13005	Sterimol/B2: 2.40932	Sterimol/B3: 3.73287
Sterimol/B4: 8.86029	Sterimol/L: 17.2026

Surface and Volume Properties
Accessible surface: 623.013	Positive charged surface: 407.062	Negative charged surface: 215.95	Volume: 325.125
Hydrophobic surface: 489.346	Hydrophilic surface: 133.667

Pharmacophoric Properties
Hydrogen bond donors: 1	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.