MMsINC Database Search


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MMsINC code: MMs02732393

Type: Neutral
Formula: C₂₁H₁₅NO₆

SMILES:

O1c2cc(OC(=O)CCCN3C(=O)c4c(cccc4)C3=O)ccc2C=CC1=O

InChI:

InChI=1/C21H15NO6/c23-18(27-14-9-7-13-8-10-19(24)28-17(13)12-14)6-3-11-22-20(25)15-4-1-2-5-16(15)21(22)26/h1-2,4-5,7-10,12H,3,6,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9624 kcal/mol

Physical Properties
Molecular Weight: 377.352 g/mol	logS: -5.54504	SlogP: 2.6006	Reactive groups: 0

Topological Properties
Globularity: 0.0657953	Sterimol/B1: 2.28094	Sterimol/B2: 4.13549	Sterimol/B3: 4.17689
Sterimol/B4: 6.38339	Sterimol/L: 19.6671

Surface and Volume Properties
Accessible surface: 632.661	Positive charged surface: 338.354	Negative charged surface: 294.307	Volume: 334
Hydrophobic surface: 455.961	Hydrophilic surface: 176.7

Pharmacophoric Properties
Hydrogen bond donors: 0	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.