MMsINC Database Search


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MMsINC code: MMs00262299

Type: Neutral
Formula: C₂₃H₂₁ClN₂O₃

SMILES:

Clc1ccccc1-c1oc(cc1)\C=C(\NC(=O)c1ccccc1)/C(=O)NC(C)C

InChI:

InChI=1/C23H21ClN2O3/c1-15(2)25-23(28)20(26-22(27)16-8-4-3-5-9-16)14-17-12-13-21(29-17)18-10-6-7-11-19(18)24/h3-15H,1-2H3,(H,25,28)(H,26,27)/b20-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6651 kcal/mol

Physical Properties
Molecular Weight: 408.885 g/mol	logS: -7.57831	SlogP: 4.8955	Reactive groups: 0

Topological Properties
Globularity: 0.0722128	Sterimol/B1: 3.41723	Sterimol/B2: 4.10133	Sterimol/B3: 5.95269
Sterimol/B4: 7.23143	Sterimol/L: 16.5997

Surface and Volume Properties
Accessible surface: 669.456	Positive charged surface: 358.33	Negative charged surface: 311.126	Volume: 385.25
Hydrophobic surface: 574.526	Hydrophilic surface: 94.93

Pharmacophoric Properties
Hydrogen bond donors: 2	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.