MMsINC Database Search


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MMsINC code: MMs02848352

Type: Neutral
Formula: C₁₄H₁₃NO₄

SMILES:

O1c2c(OC1)cc1N(C=C(C(=O)C)C(=O)c1c2)CC

InChI:

InChI=1/C14H13NO4/c1-3-15-6-10(8(2)16)14(17)9-4-12-13(5-11(9)15)19-7-18-12/h4-6H,3,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3656 kcal/mol

Physical Properties
Molecular Weight: 259.261 g/mol	logS: -2.66922	SlogP: 1.9108	Reactive groups: 1

Topological Properties
Globularity: 0.0414564	Sterimol/B1: 2.0528	Sterimol/B2: 2.56204	Sterimol/B3: 3.40002
Sterimol/B4: 7.89584	Sterimol/L: 14.1664

Surface and Volume Properties
Accessible surface: 452.745	Positive charged surface: 287.078	Negative charged surface: 165.668	Volume: 234.75
Hydrophobic surface: 291.523	Hydrophilic surface: 161.222

Pharmacophoric Properties
Hydrogen bond donors: 0	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.