MMsINC Database Search


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MMsINC code: MMs01507977

Type: Neutral
Formula: C₁₉H₁₇NO₅

SMILES:

o1cc(c2c1cc(OC)cc2)CC(=O)Nc1cc(ccc1)C(OC)=O

InChI:

InChI=1/C19H17NO5/c1-23-15-6-7-16-13(11-25-17(16)10-15)9-18(21)20-14-5-3-4-12(8-14)19(22)24-2/h3-8,10-11H,9H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6282 kcal/mol

Physical Properties
Molecular Weight: 339.347 g/mol	logS: -5.29378	SlogP: 3.40917	Reactive groups: 0

Topological Properties
Globularity: 0.0660368	Sterimol/B1: 2.40916	Sterimol/B2: 3.14379	Sterimol/B3: 4.65588
Sterimol/B4: 8.22189	Sterimol/L: 15.4041

Surface and Volume Properties
Accessible surface: 608.698	Positive charged surface: 404.979	Negative charged surface: 199.324	Volume: 317.375
Hydrophobic surface: 508.241	Hydrophilic surface: 100.457

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.