MMsINC Database Search


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MMsINC code: MMs01624893

Type: Neutral
Formula: C₂₂H₁₇NO₄

SMILES:

O(C(=O)CCCN1C(=O)c2c(cccc2)C1=O)c1c2c(ccc1)cccc2

InChI:

InChI=1/C22H17NO4/c24-20(27-19-12-5-8-15-7-1-2-9-16(15)19)13-6-14-23-21(25)17-10-3-4-11-18(17)22(23)26/h1-5,7-12H,6,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2635 kcal/mol

Physical Properties
Molecular Weight: 359.381 g/mol	logS: -6.0368	SlogP: 3.8216	Reactive groups: 0

Topological Properties
Globularity: 0.0687984	Sterimol/B1: 2.4672	Sterimol/B2: 3.47977	Sterimol/B3: 4.20609
Sterimol/B4: 7.30572	Sterimol/L: 17.879

Surface and Volume Properties
Accessible surface: 617.314	Positive charged surface: 334.009	Negative charged surface: 274.947	Volume: 336.625
Hydrophobic surface: 512.448	Hydrophilic surface: 104.866

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.