MMsINC Database Search


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MMsINC code: MMs00832485

Type: Neutral
Formula: C₂₁H₁₇NO₄

SMILES:

O(C(=O)c1nc(ccc1)C(OCc1ccccc1)=O)Cc1ccccc1

InChI:

InChI=1/C21H17NO4/c23-20(25-14-16-8-3-1-4-9-16)18-12-7-13-19(22-18)21(24)26-15-17-10-5-2-6-11-17/h1-13H,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.92 kcal/mol

Physical Properties
Molecular Weight: 347.37 g/mol	logS: -4.73184	SlogP: 4.3284	Reactive groups: 0

Topological Properties
Globularity: 0.122537	Sterimol/B1: 2.68969	Sterimol/B2: 3.61751	Sterimol/B3: 3.61875
Sterimol/B4: 8.76086	Sterimol/L: 14.2418

Surface and Volume Properties
Accessible surface: 645.342	Positive charged surface: 363.016	Negative charged surface: 282.326	Volume: 334.5
Hydrophobic surface: 530.213	Hydrophilic surface: 115.129

Pharmacophoric Properties
Hydrogen bond donors: 0	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.