MMsINC Database Search


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MMsINC code: MMs00646375

Type: Neutral
Formula: C₂₃H₁₇NO₅

SMILES:

O(c1cc(ccc1)COC(=O)CN1C(=O)c2c(cccc2)C1=O)c1ccccc1

InChI:

InChI=1/C23H17NO5/c25-21(14-24-22(26)19-11-4-5-12-20(19)23(24)27)28-15-16-7-6-10-18(13-16)29-17-8-2-1-3-9-17/h1-13H,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7557 kcal/mol

Physical Properties
Molecular Weight: 387.391 g/mol	logS: -5.89351	SlogP: 4.0847	Reactive groups: 1

Topological Properties
Globularity: 0.0383809	Sterimol/B1: 2.46881	Sterimol/B2: 3.11502	Sterimol/B3: 4.74167
Sterimol/B4: 7.68504	Sterimol/L: 20.3571

Surface and Volume Properties
Accessible surface: 671.617	Positive charged surface: 367.88	Negative charged surface: 303.737	Volume: 359.875
Hydrophobic surface: 550.283	Hydrophilic surface: 121.334

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.