MMsINC Database Search


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MMsINC code: MMs00199230

Type: Neutral
Formula: C₂₁H₁₈N₂O₇

SMILES:

O=C1N(CCC(=O)Nc2cc(ccc2C(OC)=O)C(OC)=O)C(=O)c2c1cccc2

InChI:

InChI=1/C21H18N2O7/c1-29-20(27)12-7-8-15(21(28)30-2)16(11-12)22-17(24)9-10-23-18(25)13-5-3-4-6-14(13)19(23)26/h3-8,11H,9-10H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1453 kcal/mol

Physical Properties
Molecular Weight: 410.382 g/mol	logS: -4.57654	SlogP: 1.8846	Reactive groups: 0

Topological Properties
Globularity: 0.0304019	Sterimol/B1: 2.05262	Sterimol/B2: 3.62386	Sterimol/B3: 3.75229
Sterimol/B4: 11.3191	Sterimol/L: 19.8601

Surface and Volume Properties
Accessible surface: 686.727	Positive charged surface: 454.91	Negative charged surface: 231.817	Volume: 363.875
Hydrophobic surface: 503.045	Hydrophilic surface: 183.682

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.