MMsINC Database Search


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MMsINC code: MMs03575687

Type: Neutral
Formula: C₁₇H₁₃NO₄

SMILES:

O1c2c(cccc2)C(O)=C(\C=N\c2ccccc2OC)C1=O

InChI:

InChI=1/C17H13NO4/c1-21-15-9-5-3-7-13(15)18-10-12-16(19)11-6-2-4-8-14(11)22-17(12)20/h2-10,19H,1H3/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.097 kcal/mol

Physical Properties
Molecular Weight: 295.294 g/mol	logS: -4.45623	SlogP: 3.2858	Reactive groups: 0

Topological Properties
Globularity: 0.0360653	Sterimol/B1: 2.35634	Sterimol/B2: 2.48932	Sterimol/B3: 3.93463
Sterimol/B4: 7.18306	Sterimol/L: 16.165

Surface and Volume Properties
Accessible surface: 530.817	Positive charged surface: 332.469	Negative charged surface: 198.348	Volume: 274.375
Hydrophobic surface: 425.143	Hydrophilic surface: 105.674

Pharmacophoric Properties
Hydrogen bond donors: 1	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.