MMsINC Database Search


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MMsINC code: MMs01485026

Type: Neutral
Formula: C₁₉H₁₆ClNO₅

SMILES:

Clc1cc(C(OCC2=CC(Oc3c2ccc(c3)C)=O)=O)c(OC)cc1N

InChI:

InChI=1/C19H16ClNO5/c1-10-3-4-12-11(6-18(22)26-17(12)5-10)9-25-19(23)13-7-14(20)15(21)8-16(13)24-2/h3-8H,9,21H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.471 kcal/mol

Physical Properties
Molecular Weight: 373.792 g/mol	logS: -5.93613	SlogP: 3.39862	Reactive groups: 0

Topological Properties
Globularity: 0.00502741	Sterimol/B1: 2.37811	Sterimol/B2: 2.51197	Sterimol/B3: 4.64485
Sterimol/B4: 6.66406	Sterimol/L: 18.3281

Surface and Volume Properties
Accessible surface: 614.515	Positive charged surface: 349.635	Negative charged surface: 264.88	Volume: 328.75
Hydrophobic surface: 455.164	Hydrophilic surface: 159.351

Pharmacophoric Properties
Hydrogen bond donors: 1	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.