MMsINC Database Search


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MMsINC code: MMs01396609

Type: Neutral
Formula: C₂₁H₁₇NO₅

SMILES:

o1cc(c2c1cc(OC)cc2)CC(OCC(=O)c1c2c([nH]c1)cccc2)=O

InChI:

InChI=1/C21H17NO5/c1-25-14-6-7-15-13(11-26-20(15)9-14)8-21(24)27-12-19(23)17-10-22-18-5-3-2-4-16(17)18/h2-7,9-11,22H,8,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5487 kcal/mol

Physical Properties
Molecular Weight: 363.369 g/mol	logS: -5.71294	SlogP: 3.89127	Reactive groups: 1

Topological Properties
Globularity: 0.0473651	Sterimol/B1: 2.10006	Sterimol/B2: 3.32897	Sterimol/B3: 4.32814
Sterimol/B4: 8.00064	Sterimol/L: 20.3507

Surface and Volume Properties
Accessible surface: 638.61	Positive charged surface: 377.412	Negative charged surface: 252.07	Volume: 336.25
Hydrophobic surface: 505.493	Hydrophilic surface: 133.117

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.