MMsINC Database Search


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MMsINC code: MMs00928803

Type: Neutral
Formula: C₂₁H₂₀ClNO₂

SMILES:

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

InChI:

InChI=1/C21H20ClNO2/c1-14-3-6-16(7-4-14)19-11-9-18(10-12-21(24)25)23(19)20-13-17(22)8-5-15(20)2/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)=93.0507 kcal/mol

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

Topological Properties
Globularity: 0.124076	Sterimol/B1: 3.72791	Sterimol/B2: 5.33172	Sterimol/B3: 5.59644
Sterimol/B4: 5.88995	Sterimol/L: 16.2342

Surface and Volume Properties
Accessible surface: 595.467	Positive charged surface: 311.271	Negative charged surface: 284.195	Volume: 340.375
Hydrophobic surface: 491.193	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

MMs00928804
CHEMDIV-ZINC04140646