MMsINC Database Search


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MMsINC code: MMs03340460

Type: Neutral
Formula: C₁₇H₁₃NO₅

SMILES:

O1N=C(C)\C(=C/c2oc(cc2)-c2ccc(cc2)C(OC)=O)\C1=O

InChI:

InChI=1/C17H13NO5/c1-10-14(17(20)23-18-10)9-13-7-8-15(22-13)11-3-5-12(6-4-11)16(19)21-2/h3-9H,1-2H3/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.085 kcal/mol

Physical Properties
Molecular Weight: 311.293 g/mol	logS: -5.82495	SlogP: 3.0493	Reactive groups: 0

Topological Properties
Globularity: 0.0241469	Sterimol/B1: 2.14557	Sterimol/B2: 3.00674	Sterimol/B3: 3.886
Sterimol/B4: 6.27411	Sterimol/L: 17.8545

Surface and Volume Properties
Accessible surface: 528.24	Positive charged surface: 299.234	Negative charged surface: 229.006	Volume: 281.125
Hydrophobic surface: 392.712	Hydrophilic surface: 135.528

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.