MMsINC Database Search


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MMsINC code: MMs01412628

Type: Neutral
Formula: C₂₁H₁₇NO₄

SMILES:

O(C(=O)c1cc2c(cc1)cccc2)CC(=O)Nc1ccccc1C(=O)C

InChI:

InChI=1/C21H17NO4/c1-14(23)18-8-4-5-9-19(18)22-20(24)13-26-21(25)17-11-10-15-6-2-3-7-16(15)12-17/h2-12H,13H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.8 kcal/mol

Physical Properties
Molecular Weight: 347.37 g/mol	logS: -5.95319	SlogP: 3.8379	Reactive groups: 0

Topological Properties
Globularity: 0.0177252	Sterimol/B1: 2.41644	Sterimol/B2: 2.55441	Sterimol/B3: 4.20455
Sterimol/B4: 7.03036	Sterimol/L: 19.4612

Surface and Volume Properties
Accessible surface: 619.043	Positive charged surface: 339.367	Negative charged surface: 268.298	Volume: 329.25
Hydrophobic surface: 515.157	Hydrophilic surface: 103.886

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.