MMsINC Database Search


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MMsINC code: MMs01588371

Type: Neutral
Formula: C₁₉H₁₆ClNO₄

SMILES:

Clc1cc(N)c(cc1)C(OCC1=CC(Oc2c1cc(C)c(c2)C)=O)=O

InChI:

InChI=1/C19H16ClNO4/c1-10-5-15-12(7-18(22)25-17(15)6-11(10)2)9-24-19(23)14-4-3-13(20)8-16(14)21/h3-8H,9,21H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.01 kcal/mol

Physical Properties
Molecular Weight: 357.793 g/mol	logS: -6.35967	SlogP: 3.69844	Reactive groups: 0

Topological Properties
Globularity: 0.00622908	Sterimol/B1: 2.15712	Sterimol/B2: 2.35246	Sterimol/B3: 2.583
Sterimol/B4: 8.37994	Sterimol/L: 18.7182

Surface and Volume Properties
Accessible surface: 589.042	Positive charged surface: 298.991	Negative charged surface: 290.051	Volume: 321
Hydrophobic surface: 440.428	Hydrophilic surface: 148.614

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.