MMsINC Database Search


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MMsINC code: MMs01240978

Type: Neutral
Formula: C₂₀H₁₇NO₃

SMILES:

O(C(=O)c1ccc(NC(=O)c2cc3c(cc2)cccc3)cc1)CC

InChI:

InChI=1/C20H17NO3/c1-2-24-20(23)15-9-11-18(12-10-15)21-19(22)17-8-7-14-5-3-4-6-16(14)13-17/h3-13H,2H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.65 kcal/mol

Physical Properties
Molecular Weight: 319.36 g/mol	logS: -5.94169	SlogP: 4.2688	Reactive groups: 0

Topological Properties
Globularity: 0.0102483	Sterimol/B1: 2.52008	Sterimol/B2: 3.33588	Sterimol/B3: 3.48595
Sterimol/B4: 4.74419	Sterimol/L: 21.1054

Surface and Volume Properties
Accessible surface: 594.949	Positive charged surface: 341.291	Negative charged surface: 245.061	Volume: 311.625
Hydrophobic surface: 495.297	Hydrophilic surface: 99.652

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.