MMsINC Database Search


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MMsINC code: MMs00928799

Type: Neutral
Formula: C₂₁H₂₀ClNO₂

SMILES:

Clc1cc(-n2c(ccc2CCC(O)=O)-c2ccc(cc2)C)ccc1C

InChI:

InChI=1/C21H20ClNO2/c1-14-3-6-16(7-4-14)20-11-9-17(10-12-21(24)25)23(20)18-8-5-15(2)19(22)13-18/h3-9,11,13H,10,12H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8651 kcal/mol

Physical Properties
Molecular Weight: 353.849 g/mol	logS: -5.37554	SlogP: 5.43171	Reactive groups: 0

Topological Properties
Globularity: 0.0809965	Sterimol/B1: 3.41299	Sterimol/B2: 4.28689	Sterimol/B3: 5.50767
Sterimol/B4: 6.58867	Sterimol/L: 16.319

Surface and Volume Properties
Accessible surface: 605.596	Positive charged surface: 324.961	Negative charged surface: 280.635	Volume: 341.625
Hydrophobic surface: 502.61	Hydrophilic surface: 102.986

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

MMs00928800
CHEMDIV-ZINC04140644