MMsINC Database Search


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MMsINC code: MMs00296674

Type: Neutral
Formula: C₁₈H₁₃NO₄

SMILES:

O1C(=Nc2c(cccc2)C1=O)\C=C\c1ccc(OC(=O)C)cc1

InChI:

InChI=1/C18H13NO4/c1-12(20)22-14-9-6-13(7-10-14)8-11-17-19-16-5-3-2-4-15(16)18(21)23-17/h2-11H,1H3/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2454 kcal/mol

Physical Properties
Molecular Weight: 307.305 g/mol	logS: -5.3745	SlogP: 3.5257	Reactive groups: 0

Topological Properties
Globularity: 0.00852418	Sterimol/B1: 2.90088	Sterimol/B2: 3.07003	Sterimol/B3: 3.62159
Sterimol/B4: 5.19317	Sterimol/L: 19.4438

Surface and Volume Properties
Accessible surface: 558.438	Positive charged surface: 291.525	Negative charged surface: 266.913	Volume: 286
Hydrophobic surface: 438.607	Hydrophilic surface: 119.831

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.