MMsINC Database Search


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MMsINC code: MMs01618646

Type: Neutral
Formula: C₁₇H₁₅NO₄

SMILES:

O(C(=O)Cc1ccc(OC)cc1)c1ccc(cc1OC)C#N

InChI:

InChI=1/C17H15NO4/c1-20-14-6-3-12(4-7-14)10-17(19)22-15-8-5-13(11-18)9-16(15)21-2/h3-9H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7941 kcal/mol

Physical Properties
Molecular Weight: 297.31 g/mol	logS: -4.0121	SlogP: 2.72355	Reactive groups: 0

Topological Properties
Globularity: 0.093575	Sterimol/B1: 3.25952	Sterimol/B2: 4.03619	Sterimol/B3: 5.46787
Sterimol/B4: 5.47237	Sterimol/L: 17.1569

Surface and Volume Properties
Accessible surface: 562.557	Positive charged surface: 374.864	Negative charged surface: 187.694	Volume: 284.5
Hydrophobic surface: 443.477	Hydrophilic surface: 119.08

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.