MMsINC Database Search


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MMsINC code: MMs02662301

Type: Neutral
Formula: C₂₀H₁₈ClNO₂

SMILES:

Clc1cccc(-n2c(ccc2CCC(O)=O)-c2ccccc2)c1C

InChI:

InChI=1/C20H18ClNO2/c1-14-17(21)8-5-9-18(14)22-16(11-13-20(23)24)10-12-19(22)15-6-3-2-4-7-15/h2-10,12H,11,13H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2399 kcal/mol

Physical Properties
Molecular Weight: 339.822 g/mol	logS: -4.90162	SlogP: 5.12329	Reactive groups: 0

Topological Properties
Globularity: 0.18325	Sterimol/B1: 2.06557	Sterimol/B2: 5.05533	Sterimol/B3: 6.10506
Sterimol/B4: 6.35157	Sterimol/L: 15.3027

Surface and Volume Properties
Accessible surface: 562.908	Positive charged surface: 287.875	Negative charged surface: 275.033	Volume: 325.125
Hydrophobic surface: 460.731	Hydrophilic surface: 102.177

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

MMs02662302
PUBCHEM-ZINC00359446