MMsINC Database Search


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MMsINC code: MMs02818328

Type: Neutral
Formula: C₂₄H₁₇NO₄

SMILES:

O(C)c1ccccc1Cn1c2c(c3cc(O)ccc13)C(=O)c1c(cccc1)C2=O

InChI:

InChI=1/C24H17NO4/c1-29-20-9-5-2-6-14(20)13-25-19-11-10-15(26)12-18(19)21-22(25)24(28)17-8-4-3-7-16(17)23(21)27/h2-12,26H,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.609 kcal/mol

Physical Properties
Molecular Weight: 383.403 g/mol	logS: -5.67816	SlogP: 4.4456	Reactive groups: 0

Topological Properties
Globularity: 0.0882462	Sterimol/B1: 3.05822	Sterimol/B2: 4.34602	Sterimol/B3: 5.86358
Sterimol/B4: 7.39691	Sterimol/L: 15.1741

Surface and Volume Properties
Accessible surface: 588.815	Positive charged surface: 344.44	Negative charged surface: 238.343	Volume: 356.75
Hydrophobic surface: 470.619	Hydrophilic surface: 118.196

Pharmacophoric Properties
Hydrogen bond donors: 1	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.