MMsINC Database Search


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MMsINC code: MMs00108367

Type: Neutral
Formula: C₁₉H₁₈ClNO₃

SMILES:

Clc1ccccc1Cn1c2c(cc(O)cc2)c(C(OCC)=O)c1C

InChI:

InChI=1/C19H18ClNO3/c1-3-24-19(23)18-12(2)21(11-13-6-4-5-7-16(13)20)17-9-8-14(22)10-15(17)18/h4-10,22H,3,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5088 kcal/mol

Physical Properties
Molecular Weight: 343.81 g/mol	logS: -4.73136	SlogP: 4.80012	Reactive groups: 0

Topological Properties
Globularity: 0.0952789	Sterimol/B1: 3.36206	Sterimol/B2: 3.63094	Sterimol/B3: 4.02273
Sterimol/B4: 8.08866	Sterimol/L: 15.3384

Surface and Volume Properties
Accessible surface: 583.512	Positive charged surface: 322.074	Negative charged surface: 255.465	Volume: 321.375
Hydrophobic surface: 459.938	Hydrophilic surface: 123.574

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

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Ions/Tautomers related molecules: no related molecules available.