MMsINC Database Search


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MMsINC code: MMs00498526

Type: Neutral
Formula: C₁₆H₁₃ClN₂O₂

SMILES:

Clc1cc(C)c(OCC(=O)n2c3c(nc2)cccc3)cc1

InChI:

InChI=1/C16H13ClN2O2/c1-11-8-12(17)6-7-15(11)21-9-16(20)19-10-18-13-4-2-3-5-14(13)19/h2-8,10H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3511 kcal/mol

Physical Properties
Molecular Weight: 300.745 g/mol	logS: -4.82538	SlogP: 3.71732	Reactive groups: 0

Topological Properties
Globularity: 0.00563781	Sterimol/B1: 1.99225	Sterimol/B2: 2.37942	Sterimol/B3: 2.51267
Sterimol/B4: 6.76449	Sterimol/L: 17.6616

Surface and Volume Properties
Accessible surface: 527.793	Positive charged surface: 269.884	Negative charged surface: 257.909	Volume: 275.125
Hydrophobic surface: 467.656	Hydrophilic surface: 60.137

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.