MMsINC Database Search


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MMsINC code: MMs01873686

Type: Neutral
Formula: C₂₁H₁₉NO₄

SMILES:

O1c2c(ccc(O)c2C(=O)\C=C\c2ccc(N(C)C)cc2)C(=CC1=O)C

InChI:

InChI=1/C21H19NO4/c1-13-12-19(25)26-21-16(13)9-11-18(24)20(21)17(23)10-6-14-4-7-15(8-5-14)22(2)3/h4-12,24H,1-3H3/b10-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.226 kcal/mol

Physical Properties
Molecular Weight: 349.386 g/mol	logS: -5.24549	SlogP: 3.6766	Reactive groups: 1

Topological Properties
Globularity: 0.0799771	Sterimol/B1: 2.63648	Sterimol/B2: 3.60853	Sterimol/B3: 5.02745
Sterimol/B4: 7.14227	Sterimol/L: 18.2193

Surface and Volume Properties
Accessible surface: 616.491	Positive charged surface: 380.434	Negative charged surface: 236.057	Volume: 335.75
Hydrophobic surface: 482.93	Hydrophilic surface: 133.561

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.