MMsINC Database Search


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MMsINC code: MMs02937157

Type: Neutral
Formula: C₁₈H₁₈ClNO₂

SMILES:

Clc1ccc(cc1)C(=O)CC(Nc1cc(OCC)ccc1)=C

InChI:

InChI=1/C18H18ClNO2/c1-3-22-17-6-4-5-16(12-17)20-13(2)11-18(21)14-7-9-15(19)10-8-14/h4-10,12,20H,2-3,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6752 kcal/mol

Physical Properties
Molecular Weight: 315.8 g/mol	logS: -4.83617	SlogP: 4.9373	Reactive groups: 1

Topological Properties
Globularity: 0.102925	Sterimol/B1: 2.95921	Sterimol/B2: 4.02333	Sterimol/B3: 5.42412
Sterimol/B4: 7.47127	Sterimol/L: 17.4317

Surface and Volume Properties
Accessible surface: 597.408	Positive charged surface: 322.788	Negative charged surface: 274.62	Volume: 307.25
Hydrophobic surface: 491.713	Hydrophilic surface: 105.695

Pharmacophoric Properties
Hydrogen bond donors: 1	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.