MMsINC Database Search


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MMsINC code: MMs02240460

Type: Neutral
Formula: C₂₀H₁₇NO₅

SMILES:

Oc1c2c(cccc2)c(Nc2ccccc2)c(C(OC)=O)c1C(OC)=O

InChI:

InChI=1/C20H17NO5/c1-25-19(23)15-16(20(24)26-2)18(22)14-11-7-6-10-13(14)17(15)21-12-8-4-3-5-9-12/h3-11,21-22H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.327 kcal/mol

Physical Properties
Molecular Weight: 351.358 g/mol	logS: -5.28459	SlogP: 3.8622	Reactive groups: 0

Topological Properties
Globularity: 0.134378	Sterimol/B1: 2.05406	Sterimol/B2: 3.55042	Sterimol/B3: 4.4068
Sterimol/B4: 11.1816	Sterimol/L: 14.3879

Surface and Volume Properties
Accessible surface: 589.818	Positive charged surface: 374.105	Negative charged surface: 207.019	Volume: 326.125
Hydrophobic surface: 481.124	Hydrophilic surface: 108.694

Pharmacophoric Properties
Hydrogen bond donors: 2	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.