MMsINC Database Search


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MMsINC code: MMs01038957

Type: Neutral
Formula: C₁₉H₁₆ClNO₃

SMILES:

Clc1cccc(NC(=O)C=2Oc3c(cc(cc3)CC)C(=O)C=2)c1C

InChI:

InChI=1/C19H16ClNO3/c1-3-12-7-8-17-13(9-12)16(22)10-18(24-17)19(23)21-15-6-4-5-14(20)11(15)2/h4-10H,3H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.488 kcal/mol

Physical Properties
Molecular Weight: 341.794 g/mol	logS: -6.66092	SlogP: 4.30849	Reactive groups: 1

Topological Properties
Globularity: 0.0236462	Sterimol/B1: 2.16892	Sterimol/B2: 3.77967	Sterimol/B3: 4.03052
Sterimol/B4: 5.37556	Sterimol/L: 18.2295

Surface and Volume Properties
Accessible surface: 585.227	Positive charged surface: 306.054	Negative charged surface: 279.173	Volume: 311.875
Hydrophobic surface: 486.842	Hydrophilic surface: 98.385

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.