MMsINC Database Search


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MMsINC code: MMs02578477

Type: Neutral
Formula: C₂₁H₁₅NO₅

SMILES:

O1c2c(cc(cc2)CC)C(=O)C(OC(=O)c2cccnc2)=C1c1occc1

InChI:

InChI=1/C21H15NO5/c1-2-13-7-8-16-15(11-13)18(23)20(19(26-16)17-6-4-10-25-17)27-21(24)14-5-3-9-22-12-14/h3-12H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8939 kcal/mol

Physical Properties
Molecular Weight: 361.353 g/mol	logS: -6.18115	SlogP: 4.03787	Reactive groups: 1

Topological Properties
Globularity: 0.0446357	Sterimol/B1: 2.74399	Sterimol/B2: 2.76493	Sterimol/B3: 4.38867
Sterimol/B4: 8.33461	Sterimol/L: 17.0811

Surface and Volume Properties
Accessible surface: 606.953	Positive charged surface: 361.996	Negative charged surface: 244.957	Volume: 331.75
Hydrophobic surface: 508.045	Hydrophilic surface: 98.908

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.