MMsINC Database Search


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MMsINC code: MMs02382401

Type: Neutral
Formula: C₁₉H₁₄N₂O₄

SMILES:

O1C2=CC(=O)c3c(C2=Nc2cc(ccc12)CC(N)C(O)=O)cccc3

InChI:

InChI=1/C19H14N2O4/c20-13(19(23)24)7-10-5-6-16-14(8-10)21-18-12-4-2-1-3-11(12)15(22)9-17(18)25-16/h1-6,8-9,13H,7,20H2,(H,23,24)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3379 kcal/mol

Physical Properties
Molecular Weight: 334.331 g/mol	logS: -4.8752	SlogP: 2.23437	Reactive groups: 1

Topological Properties
Globularity: 0.0192776	Sterimol/B1: 2.85138	Sterimol/B2: 3.20739	Sterimol/B3: 3.23852
Sterimol/B4: 7.0715	Sterimol/L: 17.2742

Surface and Volume Properties
Accessible surface: 558.362	Positive charged surface: 311.997	Negative charged surface: 246.365	Volume: 299.25
Hydrophobic surface: 362.952	Hydrophilic surface: 195.41

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.