MMsINC Database Search


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MMsINC code: MMs01318880

Type: Neutral
Formula: C₂₃H₁₅ClN₂O₄

SMILES:

Clc1ccc(cc1)-c1cc2n(C=CC=C2)c1C(=O)C(=O)Nc1cc2OCOc2cc1

InChI:

InChI=1/C23H15ClN2O4/c24-15-6-4-14(5-7-15)18-12-17-3-1-2-10-26(17)21(18)22(27)23(28)25-16-8-9-19-20(11-16)30-13-29-19/h1-12H,13H2,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.559 kcal/mol

Physical Properties
Molecular Weight: 418.836 g/mol	logS: -6.34585	SlogP: 4.8561	Reactive groups: 0

Topological Properties
Globularity: 0.129724	Sterimol/B1: 2.4213	Sterimol/B2: 3.84336	Sterimol/B3: 4.46425
Sterimol/B4: 12.4912	Sterimol/L: 14.9359

Surface and Volume Properties
Accessible surface: 668.917	Positive charged surface: 327.95	Negative charged surface: 340.967	Volume: 368
Hydrophobic surface: 557.163	Hydrophilic surface: 111.754

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: 0

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Ions/Tautomers related molecules: no related molecules available.