MMsINC Database Search


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MMsINC code: MMs00928801

Type: Neutral
Formula: C₂₁H₂₀ClNO₂

SMILES:

Clc1cc(C)c(-n2c(ccc2CCC(O)=O)-c2ccc(cc2)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.748 kcal/mol

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

Topological Properties
Globularity: 0.117611	Sterimol/B1: 3.70537	Sterimol/B2: 4.55613	Sterimol/B3: 5.35666
Sterimol/B4: 7.07346	Sterimol/L: 16.2366

Surface and Volume Properties
Accessible surface: 595.571	Positive charged surface: 312.044	Negative charged surface: 283.526	Volume: 342
Hydrophobic surface: 491.297	Hydrophilic surface: 104.274

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

MMs00928802
CHEMDIV-ZINC04140645