MMsINC Database Search


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MMsINC code: MMs01484416

Type: Neutral
Formula: C₂₁H₁₉NO₄

SMILES:

Oc1cc2c(cc1C(OCC(=O)Nc1ccc(cc1C)C)=O)cccc2

InChI:

InChI=1/C21H19NO4/c1-13-7-8-18(14(2)9-13)22-20(24)12-26-21(25)17-10-15-5-3-4-6-16(15)11-19(17)23/h3-11,23H,12H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.051 kcal/mol

Physical Properties
Molecular Weight: 349.386 g/mol	logS: -5.91336	SlogP: 3.95774	Reactive groups: 0

Topological Properties
Globularity: 0.0134572	Sterimol/B1: 2.98626	Sterimol/B2: 3.00983	Sterimol/B3: 3.07762
Sterimol/B4: 7.36838	Sterimol/L: 19.1121

Surface and Volume Properties
Accessible surface: 636.113	Positive charged surface: 371.003	Negative charged surface: 254.873	Volume: 336.125
Hydrophobic surface: 523.323	Hydrophilic surface: 112.79

Pharmacophoric Properties
Hydrogen bond donors: 2	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.