MMsINC Database Search


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MMsINC code: MMs00823209

Type: Neutral
Formula: C₂₁H₁₇NO₆

SMILES:

Oc1cc2c(cc1C(=O)Nc1cc(cc(c1)C(OC)=O)C(OC)=O)cccc2

InChI:

InChI=1/C21H17NO6/c1-27-20(25)14-7-15(21(26)28-2)9-16(8-14)22-19(24)17-10-12-5-3-4-6-13(12)11-18(17)23/h3-11,23H,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.074 kcal/mol

Physical Properties
Molecular Weight: 379.368 g/mol	logS: -5.63426	SlogP: 3.3709	Reactive groups: 0

Topological Properties
Globularity: 0.0273815	Sterimol/B1: 2.15449	Sterimol/B2: 2.44896	Sterimol/B3: 4.41321
Sterimol/B4: 9.6455	Sterimol/L: 18.6159

Surface and Volume Properties
Accessible surface: 650.456	Positive charged surface: 417.673	Negative charged surface: 222.43	Volume: 346.5
Hydrophobic surface: 493.578	Hydrophilic surface: 156.878

Pharmacophoric Properties
Hydrogen bond donors: 2	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.