MMsINC Database Search


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MMsINC code: MMs02588688

Type: Neutral
Formula: C₁₈H₁₅NO₄

SMILES:

O1CC(=Cc2c1cccc2)C(=O)Nc1ccccc1C(OC)=O

InChI:

InChI=1/C18H15NO4/c1-22-18(21)14-7-3-4-8-15(14)19-17(20)13-10-12-6-2-5-9-16(12)23-11-13/h2-10H,11H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4859 kcal/mol

Physical Properties
Molecular Weight: 309.321 g/mol	logS: -4.45123	SlogP: 2.8877	Reactive groups: 0

Topological Properties
Globularity: 0.0358521	Sterimol/B1: 1.969	Sterimol/B2: 2.56831	Sterimol/B3: 3.78631
Sterimol/B4: 8.91397	Sterimol/L: 15.9282

Surface and Volume Properties
Accessible surface: 549.07	Positive charged surface: 346.014	Negative charged surface: 203.056	Volume: 287.625
Hydrophobic surface: 470.394	Hydrophilic surface: 78.676

Pharmacophoric Properties
Hydrogen bond donors: 1	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.