MMsINC Database Search


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MMsINC code: MMs02095833

Type: Neutral
Formula: C₂₁H₁₇NO₅

SMILES:

O1C(=O)C(NC(=O)c2ccc(OC)cc2)=CC(C(=O)c2ccccc2)=C1C

InChI:

InChI=1/C21H17NO5/c1-13-17(19(23)14-6-4-3-5-7-14)12-18(21(25)27-13)22-20(24)15-8-10-16(26-2)11-9-15/h3-12H,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.86 kcal/mol

Physical Properties
Molecular Weight: 363.369 g/mol	logS: -5.71755	SlogP: 3.0226	Reactive groups: 1

Topological Properties
Globularity: 0.0713933	Sterimol/B1: 2.18961	Sterimol/B2: 3.91509	Sterimol/B3: 4.09204
Sterimol/B4: 8.65038	Sterimol/L: 18.0841

Surface and Volume Properties
Accessible surface: 618.323	Positive charged surface: 349.537	Negative charged surface: 268.786	Volume: 339.75
Hydrophobic surface: 492.84	Hydrophilic surface: 125.483

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.