MMsINC Database Search


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MMsINC code: MMs00631348

Type: Neutral
Formula: C₁₆H₁₈ClNO₂

SMILES:

Clc1cc(C(Nc2ccc(OCC)cc2)C)c(O)cc1

InChI:

InChI=1/C16H18ClNO2/c1-3-20-14-7-5-13(6-8-14)18-11(2)15-10-12(17)4-9-16(15)19/h4-11,18-19H,3H2,1-2H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9735 kcal/mol

Physical Properties
Molecular Weight: 291.778 g/mol	logS: -4.02638	SlogP: 4.7129	Reactive groups: 0

Topological Properties
Globularity: 0.050824	Sterimol/B1: 2.5296	Sterimol/B2: 3.87474	Sterimol/B3: 4.45365
Sterimol/B4: 5.32434	Sterimol/L: 16.8739

Surface and Volume Properties
Accessible surface: 546.457	Positive charged surface: 304.094	Negative charged surface: 242.364	Volume: 281.75
Hydrophobic surface: 450.019	Hydrophilic surface: 96.438

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.