MMsINC Database Search


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MMsINC code: MMs01355646

Type: Neutral
Formula: C₂₁H₁₉NO₄

SMILES:

Oc1cc2c(cc1C(OCC(=O)N(CC)c1ccccc1)=O)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.747 kcal/mol

Physical Properties
Molecular Weight: 349.386 g/mol	logS: -5.50019	SlogP: 3.7553	Reactive groups: 0

Topological Properties
Globularity: 0.034248	Sterimol/B1: 2.52273	Sterimol/B2: 2.65394	Sterimol/B3: 4.58415
Sterimol/B4: 7.78432	Sterimol/L: 17.8193

Surface and Volume Properties
Accessible surface: 625.256	Positive charged surface: 354.368	Negative charged surface: 258.947	Volume: 336.625
Hydrophobic surface: 499.937	Hydrophilic surface: 125.319

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.