MMsINC Database Search


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MMsINC code: MMs00981237

Type: Neutral
Formula: C₂₀H₁₅ClN₂O₃

SMILES:

Clc1c2CCCc2nc2c1ccc(c2)C(=O)Nc1cc2OCOc2cc1

InChI:

InChI=1/C20H15ClN2O3/c21-19-13-2-1-3-15(13)23-16-8-11(4-6-14(16)19)20(24)22-12-5-7-17-18(9-12)26-10-25-17/h4-9H,1-3,10H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7582 kcal/mol

Physical Properties
Molecular Weight: 366.804 g/mol	logS: -5.20639	SlogP: 4.35784	Reactive groups: 0

Topological Properties
Globularity: 0.0157365	Sterimol/B1: 2.92989	Sterimol/B2: 3.25899	Sterimol/B3: 3.29837
Sterimol/B4: 5.94864	Sterimol/L: 19.0017

Surface and Volume Properties
Accessible surface: 587.383	Positive charged surface: 342.318	Negative charged surface: 239.875	Volume: 322
Hydrophobic surface: 478.891	Hydrophilic surface: 108.492

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.