MMsINC Database Search


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MMsINC code: MMs01085406

Type: Neutral
Formula: C₂₃H₁₅NO₆

SMILES:

O(C(=O)c1cc2c(cc1)C(=O)N(C2=O)c1cc(OC(=O)C)ccc1)c1ccccc1

InChI:

InChI=1/C23H15NO6/c1-14(25)29-18-9-5-6-16(13-18)24-21(26)19-11-10-15(12-20(19)22(24)27)23(28)30-17-7-3-2-4-8-17/h2-13H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.584 kcal/mol

Physical Properties
Molecular Weight: 401.374 g/mol	logS: -6.22617	SlogP: 3.6317	Reactive groups: 0

Topological Properties
Globularity: 0.0218531	Sterimol/B1: 2.32843	Sterimol/B2: 3.38879	Sterimol/B3: 4.05309
Sterimol/B4: 7.39411	Sterimol/L: 21.9389

Surface and Volume Properties
Accessible surface: 667.05	Positive charged surface: 347.076	Negative charged surface: 319.975	Volume: 360.625
Hydrophobic surface: 523.476	Hydrophilic surface: 143.574

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.