MMsINC Database Search


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MMsINC code: MMs02000786

Type: Neutral
Formula: C₂₄H₁₇NO₆

SMILES:

O=C1N(c2cc(ccc2C(OC)=O)C(OC)=O)C(=O)c2c(-c3c1cccc3)cccc2

InChI:

InChI=1/C24H17NO6/c1-30-23(28)14-11-12-19(24(29)31-2)20(13-14)25-21(26)17-9-5-3-7-15(17)16-8-4-6-10-18(16)22(25)27/h3-13H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=213.073 kcal/mol

Physical Properties
Molecular Weight: 415.401 g/mol	logS: -6.94843	SlogP: 3.7274	Reactive groups: 0

Topological Properties
Globularity: 0.266636	Sterimol/B1: 2.12677	Sterimol/B2: 6.06659	Sterimol/B3: 6.11491
Sterimol/B4: 9.7035	Sterimol/L: 16.301

Surface and Volume Properties
Accessible surface: 651.094	Positive charged surface: 402.947	Negative charged surface: 239.804	Volume: 372.25
Hydrophobic surface: 554.35	Hydrophilic surface: 96.744

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.