MMsINC Database Search


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MMsINC code: MMs02560241

Type: Neutral
Formula: C₂₁H₁₅NO₅

SMILES:

O1c2c(cc(cc2C)C)C(=O)C(OC(=O)c2ccncc2)=C1c1occc1

InChI:

InChI=1/C21H15NO5/c1-12-10-13(2)18-15(11-12)17(23)20(19(26-18)16-4-3-9-25-16)27-21(24)14-5-7-22-8-6-14/h3-11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6368 kcal/mol

Physical Properties
Molecular Weight: 361.353 g/mol	logS: -5.8264	SlogP: 4.09234	Reactive groups: 1

Topological Properties
Globularity: 0.0499026	Sterimol/B1: 2.4428	Sterimol/B2: 3.47763	Sterimol/B3: 3.91213
Sterimol/B4: 9.08475	Sterimol/L: 16.1013

Surface and Volume Properties
Accessible surface: 599.636	Positive charged surface: 360.625	Negative charged surface: 239.011	Volume: 330.125
Hydrophobic surface: 522.013	Hydrophilic surface: 77.623

Pharmacophoric Properties
Hydrogen bond donors: 0	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.