MMsINC Database Search


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MMsINC code: MMs00593538

Type: Neutral
Formula: C₁₇H₁₄N₂O₄

SMILES:

Oc1ccc(cc1NC(=O)CN1C(=O)c2c(cccc2)C1=O)C

InChI:

InChI=1/C17H14N2O4/c1-10-6-7-14(20)13(8-10)18-15(21)9-19-16(22)11-4-2-3-5-12(11)17(19)23/h2-8,20H,9H2,1H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5426 kcal/mol

Physical Properties
Molecular Weight: 310.309 g/mol	logS: -4.04313	SlogP: 1.93532	Reactive groups: 0

Topological Properties
Globularity: 0.0755464	Sterimol/B1: 1.969	Sterimol/B2: 4.00377	Sterimol/B3: 4.25214
Sterimol/B4: 7.40802	Sterimol/L: 15.5694

Surface and Volume Properties
Accessible surface: 544.237	Positive charged surface: 313.912	Negative charged surface: 230.324	Volume: 282.125
Hydrophobic surface: 383.225	Hydrophilic surface: 161.012

Pharmacophoric Properties
Hydrogen bond donors: 2	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.