MMsINC Database Search


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MMsINC code: MMs02692239

Type: Neutral
Formula: C₂₀H₁₅NO₅

SMILES:

O1c2cc(OCC(=O)c3c4cc(OC)ccc4[nH]c3)ccc2C=CC1=O

InChI:

InChI=1/C20H15NO5/c1-24-13-5-6-17-15(8-13)16(10-21-17)18(22)11-25-14-4-2-12-3-7-20(23)26-19(12)9-14/h2-10,21H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.117 kcal/mol

Physical Properties
Molecular Weight: 349.342 g/mol	logS: -5.26091	SlogP: 3.3704	Reactive groups: 0

Topological Properties
Globularity: 0.00285688	Sterimol/B1: 2.37482	Sterimol/B2: 2.37797	Sterimol/B3: 2.49338
Sterimol/B4: 6.81536	Sterimol/L: 19.8811

Surface and Volume Properties
Accessible surface: 597.961	Positive charged surface: 340.538	Negative charged surface: 250.764	Volume: 317.625
Hydrophobic surface: 434.869	Hydrophilic surface: 163.092

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.