MMsINC Database Search


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MMsINC code: MMs00654501

Type: Neutral
Formula: C₁₉H₁₆ClNO₃

SMILES:

Clc1cc2C=C(C(=O)NC(CC)c3ccccc3)C(Oc2cc1)=O

InChI:

InChI=1/C19H16ClNO3/c1-2-16(12-6-4-3-5-7-12)21-18(22)15-11-13-10-14(20)8-9-17(13)24-19(15)23/h3-11,16H,2H2,1H3,(H,21,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5765 kcal/mol

Physical Properties
Molecular Weight: 341.794 g/mol	logS: -5.98433	SlogP: 4.0054	Reactive groups: 0

Topological Properties
Globularity: 0.05215	Sterimol/B1: 2.16206	Sterimol/B2: 2.43397	Sterimol/B3: 4.39274
Sterimol/B4: 7.53144	Sterimol/L: 17.4809

Surface and Volume Properties
Accessible surface: 570.324	Positive charged surface: 283.032	Negative charged surface: 287.292	Volume: 311.875
Hydrophobic surface: 480.371	Hydrophilic surface: 89.953

Pharmacophoric Properties
Hydrogen bond donors: 1	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.