MMsINC Database Search


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MMsINC code: MMs03105555

Type: Neutral
Formula: C₂₀H₁₈ClNO₂

SMILES:

Clc1ccc(cc1)-c1n(c(C)c(c1)C(O)=O)-c1ccc(cc1)CC

InChI:

InChI=1/C20H18ClNO2/c1-3-14-4-10-17(11-5-14)22-13(2)18(20(23)24)12-19(22)15-6-8-16(21)9-7-15/h4-12H,3H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2811 kcal/mol

Physical Properties
Molecular Weight: 339.822 g/mol	logS: -5.94737	SlogP: 5.36669	Reactive groups: 0

Topological Properties
Globularity: 0.0675631	Sterimol/B1: 3.06183	Sterimol/B2: 3.91252	Sterimol/B3: 4.67937
Sterimol/B4: 8.29259	Sterimol/L: 15.6718

Surface and Volume Properties
Accessible surface: 574.331	Positive charged surface: 300.005	Negative charged surface: 274.326	Volume: 327.125
Hydrophobic surface: 454.814	Hydrophilic surface: 119.517

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03105556
PUBCHEM-ZINC04237708