MMsINC Database Search


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MMsINC code: MMs00787867

Type: Neutral
Formula: C₂₂H₁₇NO₅

SMILES:

O1c2c(C(=O)c3c1cccc3)c(O)cc(OCC(=O)Nc1ccc(cc1)C)c2

InChI:

InChI=1/C22H17NO5/c1-13-6-8-14(9-7-13)23-20(25)12-27-15-10-17(24)21-19(11-15)28-18-5-3-2-4-16(18)22(21)26/h2-11,24H,12H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.18 kcal/mol

Physical Properties
Molecular Weight: 375.38 g/mol	logS: -6.16542	SlogP: 4.05482	Reactive groups: 0

Topological Properties
Globularity: 0.0104528	Sterimol/B1: 2.75743	Sterimol/B2: 2.89649	Sterimol/B3: 3.5491
Sterimol/B4: 6.12094	Sterimol/L: 21.7785

Surface and Volume Properties
Accessible surface: 644.722	Positive charged surface: 382.103	Negative charged surface: 262.619	Volume: 341.75
Hydrophobic surface: 513.823	Hydrophilic surface: 130.899

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.