MMsINC Database Search


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MMsINC code: MMs00840615

Type: Neutral
Formula: C₁₈H₁₅NO₄

SMILES:

O1C=C(c2c(cccc2)C1=O)C(=O)N(C)c1ccc(OC)cc1

InChI:

InChI=1/C18H15NO4/c1-19(12-7-9-13(22-2)10-8-12)17(20)16-11-23-18(21)15-6-4-3-5-14(15)16/h3-11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.734 kcal/mol

Physical Properties
Molecular Weight: 309.321 g/mol	logS: -4.4322	SlogP: 2.8695	Reactive groups: 0

Topological Properties
Globularity: 0.0976699	Sterimol/B1: 2.42514	Sterimol/B2: 2.52207	Sterimol/B3: 5.16374
Sterimol/B4: 6.22714	Sterimol/L: 16.653

Surface and Volume Properties
Accessible surface: 523.763	Positive charged surface: 310.096	Negative charged surface: 213.668	Volume: 287
Hydrophobic surface: 432.099	Hydrophilic surface: 91.664

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.