MMsINC Database Search


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MMsINC code: MMs00067724

Type: Neutral
Formula: C₁₇H₁₅NO₄

SMILES:

O1c2cc(ccc2OC1)\C=C\C(=O)Nc1ccc(OC)cc1

InChI:

InChI=1/C17H15NO4/c1-20-14-6-4-13(5-7-14)18-17(19)9-3-12-2-8-15-16(10-12)22-11-21-15/h2-10H,11H2,1H3,(H,18,19)/b9-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6634 kcal/mol

Physical Properties
Molecular Weight: 297.31 g/mol	logS: -3.86617	SlogP: 3.0758	Reactive groups: 0

Topological Properties
Globularity: 0.0101033	Sterimol/B1: 2.19606	Sterimol/B2: 2.51183	Sterimol/B3: 2.82388
Sterimol/B4: 5.69437	Sterimol/L: 19.9209

Surface and Volume Properties
Accessible surface: 551.943	Positive charged surface: 352.621	Negative charged surface: 199.321	Volume: 280.125
Hydrophobic surface: 436.772	Hydrophilic surface: 115.171

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00067725
ASINEX-ZINC00064265