MMsINC Database Search


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MMsINC code: MMs00795992

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₂

SMILES:

Clc1ccc(cc1)\C=C(/NC(=O)c1ccccc1)\C(=O)NCC

InChI:

InChI=1/C18H17ClN2O2/c1-2-20-18(23)16(12-13-8-10-15(19)11-9-13)21-17(22)14-6-4-3-5-7-14/h3-12H,2H2,1H3,(H,20,23)(H,21,22)/b16-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9798 kcal/mol

Physical Properties
Molecular Weight: 328.799 g/mol	logS: -5.10435	SlogP: 3.247	Reactive groups: 0

Topological Properties
Globularity: 0.0569242	Sterimol/B1: 2.23525	Sterimol/B2: 2.41411	Sterimol/B3: 4.76403
Sterimol/B4: 7.62874	Sterimol/L: 17.719

Surface and Volume Properties
Accessible surface: 573.771	Positive charged surface: 297.231	Negative charged surface: 276.54	Volume: 308.875
Hydrophobic surface: 491.285	Hydrophilic surface: 82.486

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.