MMsINC Database Search


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MMsINC code: MMs00659944

Type: Neutral
Formula: C₂₂H₁₇NO₄

SMILES:

O1c2c(cccc2)C(c2c1cccc2)C(=O)Nc1ccccc1C(OC)=O

InChI:

InChI=1/C22H17NO4/c1-26-22(25)14-8-2-5-11-17(14)23-21(24)20-15-9-3-6-12-18(15)27-19-13-7-4-10-16(19)20/h2-13,20H,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.542 kcal/mol

Physical Properties
Molecular Weight: 359.381 g/mol	logS: -5.98948	SlogP: 4.3495	Reactive groups: 0

Topological Properties
Globularity: 0.224049	Sterimol/B1: 2.33256	Sterimol/B2: 4.95279	Sterimol/B3: 6.12148
Sterimol/B4: 7.27692	Sterimol/L: 14.7064

Surface and Volume Properties
Accessible surface: 605.096	Positive charged surface: 370.608	Negative charged surface: 234.488	Volume: 334.625
Hydrophobic surface: 564.08	Hydrophilic surface: 41.016

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.