MMsINC Database Search


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MMsINC code: MMs01501928

Type: Neutral
Formula: C₂₀H₁₇NO₃

SMILES:

O(c1cc(ccc1)C(=O)Nc1ccc(OC)cc1)c1ccccc1

InChI:

InChI=1/C20H17NO3/c1-23-17-12-10-16(11-13-17)21-20(22)15-6-5-9-19(14-15)24-18-7-3-2-4-8-18/h2-14H,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.077 kcal/mol

Physical Properties
Molecular Weight: 319.36 g/mol	logS: -5.18796	SlogP: 4.7398	Reactive groups: 0

Topological Properties
Globularity: 0.05274	Sterimol/B1: 2.42295	Sterimol/B2: 2.89745	Sterimol/B3: 4.55858
Sterimol/B4: 7.70241	Sterimol/L: 18.286

Surface and Volume Properties
Accessible surface: 592.907	Positive charged surface: 350.975	Negative charged surface: 241.932	Volume: 313.625
Hydrophobic surface: 546.088	Hydrophilic surface: 46.819

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.