MMsINC Database Search


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MMsINC code: MMs01715907

Type: Neutral
Formula: C₂₀H₁₇NO₃

SMILES:

O(c1cc(NC(=O)c2cc(OC)ccc2)ccc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.836 kcal/mol

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

Topological Properties
Globularity: 0.0227596	Sterimol/B1: 2.46047	Sterimol/B2: 2.96455	Sterimol/B3: 3.36003
Sterimol/B4: 6.69501	Sterimol/L: 19.2244

Surface and Volume Properties
Accessible surface: 591.89	Positive charged surface: 353.821	Negative charged surface: 238.069	Volume: 310.375
Hydrophobic surface: 544.714	Hydrophilic surface: 47.176

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.