MMsINC Database Search


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MMsINC code: MMs03029505

Type: Neutral
Formula: C₂₃H₁₇NO₅

SMILES:

O1N=C(\C(=C/c2oc(cc2)-c2ccc(cc2)C(OCC)=O)\C1=O)c1ccccc1

InChI:

InChI=1/C23H17NO5/c1-2-27-22(25)17-10-8-15(9-11-17)20-13-12-18(28-20)14-19-21(24-29-23(19)26)16-6-4-3-5-7-16/h3-14H,2H2,1H3/b19-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.381 kcal/mol

Physical Properties
Molecular Weight: 387.391 g/mol	logS: -7.9127	SlogP: 4.4678	Reactive groups: 0

Topological Properties
Globularity: 0.0363534	Sterimol/B1: 3.00749	Sterimol/B2: 3.91002	Sterimol/B3: 4.594
Sterimol/B4: 5.90126	Sterimol/L: 19.5149

Surface and Volume Properties
Accessible surface: 631.815	Positive charged surface: 353.509	Negative charged surface: 278.306	Volume: 359.125
Hydrophobic surface: 477.468	Hydrophilic surface: 154.347

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.