MMsINC Database Search


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MMsINC code: MMs00085911

Type: Neutral
Formula: C₁₇H₁₅NO₄

SMILES:

O1C(=Nc2c(cc(cc2)C)C1=O)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C17H15NO4/c1-10-4-6-13-12(8-10)17(19)22-16(18-13)11-5-7-14(20-2)15(9-11)21-3/h4-9H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1065 kcal/mol

Physical Properties
Molecular Weight: 297.31 g/mol	logS: -5.08984	SlogP: 3.26092	Reactive groups: 0

Topological Properties
Globularity: 0.0102854	Sterimol/B1: 2.61633	Sterimol/B2: 2.6322	Sterimol/B3: 4.23135
Sterimol/B4: 5.37838	Sterimol/L: 16.9004

Surface and Volume Properties
Accessible surface: 538.554	Positive charged surface: 363.451	Negative charged surface: 175.103	Volume: 279.25
Hydrophobic surface: 451.968	Hydrophilic surface: 86.586

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.