MMsINC Database Search


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MMsINC code: MMs01038922

Type: Neutral
Formula: C₁₉H₁₇NO₅

SMILES:

O1c2c(ccc(c2)C)C(=O)C=C1C(=O)Nc1cc(OC)ccc1OC

InChI:

InChI=1/C19H17NO5/c1-11-4-6-13-15(21)10-18(25-17(13)8-11)19(22)20-14-9-12(23-2)5-7-16(14)24-3/h4-10H,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6201 kcal/mol

Physical Properties
Molecular Weight: 339.347 g/mol	logS: -5.3517	SlogP: 3.10992	Reactive groups: 1

Topological Properties
Globularity: 0.0211193	Sterimol/B1: 2.22631	Sterimol/B2: 3.82937	Sterimol/B3: 3.89735
Sterimol/B4: 7.52723	Sterimol/L: 17.1479

Surface and Volume Properties
Accessible surface: 595.824	Positive charged surface: 401.238	Negative charged surface: 194.585	Volume: 313.5
Hydrophobic surface: 496.128	Hydrophilic surface: 99.696

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.